5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane

C31H58 — CID 157261713

IUPAC5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane
SMILESCCCC1CC(C)CCC1C.CCCCC1C(C)CC2CCCC2C1C1CCCCC1
InChIInChI=1S/C20H36.C11H22/c1-3-4-12-18-15(2)14-17-11-8-13-19(17)20(18)16-9-6-5-7-10-16;1-4-5-11-8-9(2)6-7-10(11)3/h15-20H,3-14H2,1-2H3;9-11H,4-8H2,1-3H3
InChIKeyAXNRDARLIALQTM-UHFFFAOYSA-N
MW430.81 g/mol
LogP10.30
Rot. Bonds6

About 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane

5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane (PubChem CID 157261713) has the molecular formula C31H58 and a molecular weight of 430.81 g/mol. Its IUPAC name is 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane.

Molecular Properties

Compound Name5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane
PubChem CID157261713
Molecular FormulaC31H58
Molecular Weight430.81 g/mol
Exact Mass430.45
IUPAC Name5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane
SMILESCCCC1CC(C)CCC1C.CCCCC1C(C)CC2CCCC2C1C1CCCCC1
InChIInChI=1S/C20H36.C11H22/c1-3-4-12-18-15(2)14-17-11-8-13-19(17)20(18)16-9-6-5-7-10-16;1-4-5-11-8-9(2)6-7-10(11)3/h15-20H,3-14H2,1-2H3;9-11H,4-8H2,1-3H3
InChIKeyAXNRDARLIALQTM-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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-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
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
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
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
1-(5-butylcyclopentadecyl)-2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552772
2-(2-cyclohexylethyl)-1,4-dimethylcyclohexane
CID 154060560
bicyclo[5.1.0]octane;1-butyl-2-methylcyclopropane;bis(octane)
CID 173410079
ethane;1-ethyl-2-methyl-7-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 91264687
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-ethyl-2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 147174204

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane?
The IUPAC name of 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane (CID 157261713) is 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane.
What is the SMILES notation for 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane?
The canonical SMILES for 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane is CCCC1CC(C)CCC1C.CCCCC1C(C)CC2CCCC2C1C1CCCCC1.
What is the InChIKey of 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane?
The InChIKey is AXNRDARLIALQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36.C11H22/c1-3-4-12-18-15(2)14-17-11-8-13-19(17)20(18)16-9-6-5-7-10-16;1-4-5-11-8-9(2)6-7-10(11)3/h15-20H,3-14H2,1-2H3;9-11H,4-8H2,1-3H3.
What are the key properties of 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane?
5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane has a molecular weight of 430.81 g/mol, XLogP of 10.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-cyclohexyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,4-dimethyl-2-propylcyclohexane is sourced from PubChem (CID 157261713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).