1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane

C83H138O — CID 161105592

IUPAC1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC1Cc2ccccc2C1C.CC1Cc2ccccc2CC1C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1cccc(C(C)(C)C)c1.CCc1cccc(C(C)CC)c1
InChIInChI=1S/C14H22.C12H16.C12H18.C11H16O.C11H14.C11H16.6C2H6/c1-6-11(2)12-8-7-9-13(10-12)14(3,4)5;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-4-10(3)12-8-6-7-11(5-2)9-12;1-4-9(2)10-5-7-11(12-3)8-6-10;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-10(3)11-7-5-9(2)6-8-11;6*1-2/h7-11H,6H2,1-5H3;3-6,9-10H,7-8H2,1-2H3;6-10H,4-5H2,1-3H3;5-9H,4H2,1-3H3;3-6,8-9H,7H2,1-2H3;5-8,10H,4H2,1-3H3;6*1-2H3
InChIKeyUIZUWTUVROGLBA-UHFFFAOYSA-N
MW1152.02 g/mol
LogP27.17
Rot. Bonds10

About 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane

1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane (PubChem CID 161105592) has the molecular formula C83H138O and a molecular weight of 1152.02 g/mol. Its IUPAC name is 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane.

Molecular Properties

Compound Name1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane
PubChem CID161105592
Molecular FormulaC83H138O
Molecular Weight1152.02 g/mol
Exact Mass1151.07
IUPAC Name1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC1Cc2ccccc2C1C.CC1Cc2ccccc2CC1C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1cccc(C(C)(C)C)c1.CCc1cccc(C(C)CC)c1
InChIInChI=1S/C14H22.C12H16.C12H18.C11H16O.C11H14.C11H16.6C2H6/c1-6-11(2)12-8-7-9-13(10-12)14(3,4)5;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-4-10(3)12-8-6-7-11(5-2)9-12;1-4-9(2)10-5-7-11(12-3)8-6-10;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-10(3)11-7-5-9(2)6-8-11;6*1-2/h7-11H,6H2,1-5H3;3-6,9-10H,7-8H2,1-2H3;6-10H,4-5H2,1-3H3;5-9H,4H2,1-3H3;3-6,8-9H,7H2,1-2H3;5-8,10H,4H2,1-3H3;6*1-2H3
InChIKeyUIZUWTUVROGLBA-UHFFFAOYSA-N
XLogP27.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.02
LogP ≤ 527.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane?
The IUPAC name of 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane (CID 161105592) is 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane.
What is the SMILES notation for 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane?
The canonical SMILES for 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane is CC.CC.CC.CC.CC.CC.CC1Cc2ccccc2C1C.CC1Cc2ccccc2CC1C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1cccc(C(C)(C)C)c1.CCc1cccc(C(C)CC)c1.
What is the InChIKey of 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane?
The InChIKey is UIZUWTUVROGLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C12H16.C12H18.C11H16O.C11H14.C11H16.6C2H6/c1-6-11(2)12-8-7-9-13(10-12)14(3,4)5;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-4-10(3)12-8-6-7-11(5-2)9-12;1-4-9(2)10-5-7-11(12-3)8-6-10;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-10(3)11-7-5-9(2)6-8-11;6*1-2/h7-11H,6H2,1-5H3;3-6,9-10H,7-8H2,1-2H3;6-10H,4-5H2,1-3H3;5-9H,4H2,1-3H3;3-6,8-9H,7H2,1-2H3;5-8,10H,4H2,1-3H3;6*1-2H3.
What are the key properties of 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane?
1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane has a molecular weight of 1152.02 g/mol, XLogP of 27.17, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane is sourced from PubChem (CID 161105592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).