5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane

C39H72 — CID 160763129

IUPAC5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane
SMILESCCC1CCC(C2CCC(C)C2)C(CC)C1.CCCCC1C(C)CC2CCCC2C1C1CCC(C(C)C)CC1
InChIInChI=1S/C23H42.C16H30/c1-5-6-9-21-17(4)15-20-8-7-10-22(20)23(21)19-13-11-18(12-14-19)16(2)3;1-4-13-7-9-16(14(5-2)11-13)15-8-6-12(3)10-15/h16-23H,5-15H2,1-4H3;12-16H,4-11H2,1-3H3
InChIKeyRYIJHMSHXPAOFO-UHFFFAOYSA-N
MW541.01 g/mol
LogP12.60
Rot. Bonds8

About 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane

5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane (PubChem CID 160763129) has the molecular formula C39H72 and a molecular weight of 541.01 g/mol. Its IUPAC name is 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane.

Molecular Properties

Compound Name5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane
PubChem CID160763129
Molecular FormulaC39H72
Molecular Weight541.01 g/mol
Exact Mass540.56
IUPAC Name5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane
SMILESCCC1CCC(C2CCC(C)C2)C(CC)C1.CCCCC1C(C)CC2CCCC2C1C1CCC(C(C)C)CC1
InChIInChI=1S/C23H42.C16H30/c1-5-6-9-21-17(4)15-20-8-7-10-22(20)23(21)19-13-11-18(12-14-19)16(2)3;1-4-13-7-9-16(14(5-2)11-13)15-8-6-12(3)10-15/h16-23H,5-15H2,1-4H3;12-16H,4-11H2,1-3H3
InChIKeyRYIJHMSHXPAOFO-UHFFFAOYSA-N
XLogP12.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane with MolForge

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Related Compounds

5-butyl-4-(2,4-diethylcyclohexyl)-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-ethyl-2-(3-methylcyclopentyl)cyclohexane
CID 158905854
5-butyl-6-methyl-4-(4-methylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-ethyl-4-methyl-1-(3-methylcyclopentyl)cyclohexane
CID 159206144
5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-ethyl-2-methyl-1-(3-methylcyclopentyl)cyclohexane
CID 157154870
5-butyl-6-methyl-4-(4-methylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-ethyl-4-(3-methylcyclopentyl)cyclohexane
CID 157459026
4-(2,4-diethylcyclohexyl)-5-ethyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 58552225
5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane
CID 157261713
5-butyl-4-(3,4-diethylcyclohexyl)-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 160646445
2-[3-ethyl-4-[3-ethyl-4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]ethanol
CID 118147264
2-ethyl-1-(5-ethyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcyclopentane
CID 161039599
1-(5-butylcyclopentadecyl)-2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552772
1-ethyl-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 147174204
1-(4-methylcyclohexyl)-4-(4-propan-2-ylcyclohexyl)-2-propylcyclohexane
CID 91346201

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane?
The IUPAC name of 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane (CID 160763129) is 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane.
What is the SMILES notation for 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane?
The canonical SMILES for 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane is CCC1CCC(C2CCC(C)C2)C(CC)C1.CCCCC1C(C)CC2CCCC2C1C1CCC(C(C)C)CC1.
What is the InChIKey of 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane?
The InChIKey is RYIJHMSHXPAOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42.C16H30/c1-5-6-9-21-17(4)15-20-8-7-10-22(20)23(21)19-13-11-18(12-14-19)16(2)3;1-4-13-7-9-16(14(5-2)11-13)15-8-6-12(3)10-15/h16-23H,5-15H2,1-4H3;12-16H,4-11H2,1-3H3.
What are the key properties of 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane?
5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane has a molecular weight of 541.01 g/mol, XLogP of 12.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-methyl-4-(4-propan-2-ylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,4-diethyl-1-(3-methylcyclopentyl)cyclohexane is sourced from PubChem (CID 160763129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).