2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene

C203H378 — CID 158622251

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene
SMILESC.C.C.C.C.C.C.C.C.C.C.C1CC2CCC1C2.C1CCC2CCCC2C1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC1CCC(C)CC1.CC1CCC(CC2CCC(C)CC2)CC1.CCC.CCC.CCC.CCC.CCC(C)CCC(C)(C)CC.CCC1(C)CC(C)CC(C)(C)C1.CCCCCCCC.CCCCCCCCCC1CC(C)C(CCCCCCCC)CC1CCCCCCCCC.CCc1ccc(CC)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1cccc(C)c1C.Cc1cccc2c(C)cccc12
InChIInChI=1S/C33H66.C15H28.C15H16.C14H22.C12H12.C12H24.C11H24.C10H14.C9H16.2C9H12.C8H16.C8H10.C8H18.C7H12.4C3H8.11CH4/c1-5-8-11-14-17-20-23-26-32-28-30(4)31(25-22-19-16-13-10-7-3)29-33(32)27-24-21-18-15-12-9-6-2;2*1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-6-12(5)8-10(2)7-11(3,4)9-12;1-6-10(3)8-9-11(4,5)7-2;1-3-9-5-7-10(4-2)8-6-9;1-2-5-9-7-3-6-8(9)4-1;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;2*1-7-3-5-8(2)6-4-7;1-3-5-7-8-6-4-2;1-2-7-4-3-6(1)5-7;4*1-3-2;;;;;;;;;;;/h30-33H,5-29H2,1-4H3;12-15H,3-11H2,1-2H3;3-10H,11H2,1-2H3;7-10H,1-6H3;3-8H,1-2H3;10H,6-9H2,1-5H3;10H,6-9H2,1-5H3;5-8H,3-4H2,1-2H3;8-9H,1-7H2;2*4-6H,1-3H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;3-8H2,1-2H3;6-7H,1-5H2;4*3H2,1-2H3;11*1H4
InChIKeyHYDMQUDLZFOZLO-UHFFFAOYSA-N
MW2819.26 g/mol
LogP71.83
Rot. Bonds40

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene (PubChem CID 158622251) has the molecular formula C203H378 and a molecular weight of 2819.26 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene
PubChem CID158622251
Molecular FormulaC203H378
Molecular Weight2819.26 g/mol
Exact Mass2816.96
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene
SMILESC.C.C.C.C.C.C.C.C.C.C.C1CC2CCC1C2.C1CCC2CCCC2C1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC1CCC(C)CC1.CC1CCC(CC2CCC(C)CC2)CC1.CCC.CCC.CCC.CCC.CCC(C)CCC(C)(C)CC.CCC1(C)CC(C)CC(C)(C)C1.CCCCCCCC.CCCCCCCCCC1CC(C)C(CCCCCCCC)CC1CCCCCCCCC.CCc1ccc(CC)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1cccc(C)c1C.Cc1cccc2c(C)cccc12
InChIInChI=1S/C33H66.C15H28.C15H16.C14H22.C12H12.C12H24.C11H24.C10H14.C9H16.2C9H12.C8H16.C8H10.C8H18.C7H12.4C3H8.11CH4/c1-5-8-11-14-17-20-23-26-32-28-30(4)31(25-22-19-16-13-10-7-3)29-33(32)27-24-21-18-15-12-9-6-2;2*1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-6-12(5)8-10(2)7-11(3,4)9-12;1-6-10(3)8-9-11(4,5)7-2;1-3-9-5-7-10(4-2)8-6-9;1-2-5-9-7-3-6-8(9)4-1;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;2*1-7-3-5-8(2)6-4-7;1-3-5-7-8-6-4-2;1-2-7-4-3-6(1)5-7;4*1-3-2;;;;;;;;;;;/h30-33H,5-29H2,1-4H3;12-15H,3-11H2,1-2H3;3-10H,11H2,1-2H3;7-10H,1-6H3;3-8H,1-2H3;10H,6-9H2,1-5H3;10H,6-9H2,1-5H3;5-8H,3-4H2,1-2H3;8-9H,1-7H2;2*4-6H,1-3H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;3-8H2,1-2H3;6-7H,1-5H2;4*3H2,1-2H3;11*1H4
InChIKeyHYDMQUDLZFOZLO-UHFFFAOYSA-N
XLogP71.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms203
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002819.26
LogP ≤ 571.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene (CID 158622251) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene is C.C.C.C.C.C.C.C.C.C.C.C1CC2CCC1C2.C1CCC2CCCC2C1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC1CCC(C)CC1.CC1CCC(CC2CCC(C)CC2)CC1.CCC.CCC.CCC.CCC.CCC(C)CCC(C)(C)CC.CCC1(C)CC(C)CC(C)(C)C1.CCCCCCCC.CCCCCCCCCC1CC(C)C(CCCCCCCC)CC1CCCCCCCCC.CCc1ccc(CC)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1cccc(C)c1C.Cc1cccc2c(C)cccc12.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene?
The InChIKey is HYDMQUDLZFOZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66.C15H28.C15H16.C14H22.C12H12.C12H24.C11H24.C10H14.C9H16.2C9H12.C8H16.C8H10.C8H18.C7H12.4C3H8.11CH4/c1-5-8-11-14-17-20-23-26-32-28-30(4)31(25-22-19-16-13-10-7-3)29-33(32)27-24-21-18-15-12-9-6-2;2*1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-6-12(5)8-10(2)7-11(3,4)9-12;1-6-10(3)8-9-11(4,5)7-2;1-3-9-5-7-10(4-2)8-6-9;1-2-5-9-7-3-6-8(9)4-1;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;2*1-7-3-5-8(2)6-4-7;1-3-5-7-8-6-4-2;1-2-7-4-3-6(1)5-7;4*1-3-2;;;;;;;;;;;/h30-33H,5-29H2,1-4H3;12-15H,3-11H2,1-2H3;3-10H,11H2,1-2H3;7-10H,1-6H3;3-8H,1-2H3;10H,6-9H2,1-5H3;10H,6-9H2,1-5H3;5-8H,3-4H2,1-2H3;8-9H,1-7H2;2*4-6H,1-3H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;3-8H2,1-2H3;6-7H,1-5H2;4*3H2,1-2H3;11*1H4.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene?
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene has a molecular weight of 2819.26 g/mol, XLogP of 71.83, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[2.2.1]heptane;1,3-ditert-butylbenzene;1,4-diethylbenzene;1,4-dimethylcyclohexane;1,5-dimethylnaphthalene;1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;1-methyl-4,5-di(nonyl)-2-octylcyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane;1-methyl-4-[(4-methylphenyl)methyl]benzene;octane;propane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;3,3,6-trimethyloctane;1,4-xylene is sourced from PubChem (CID 158622251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).