4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C24H44 — CID 123237411

IUPAC4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CC2CCCC(C3CC(C(C)(C)C)CC(C(C)(C)C)C3)C2C1
InChIInChI=1S/C24H44/c1-16-11-17-9-8-10-21(22(17)12-16)18-13-19(23(2,3)4)15-20(14-18)24(5,6)7/h16-22H,8-15H2,1-7H3
InChIKeyJIRCGSNAXSAMPR-UHFFFAOYSA-N
MW332.62 g/mol
LogP7.57
Rot. Bonds1

About 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 123237411) has the molecular formula C24H44 and a molecular weight of 332.62 g/mol. Its IUPAC name is 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID123237411
Molecular FormulaC24H44
Molecular Weight332.62 g/mol
Exact Mass332.34
IUPAC Name4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CC2CCCC(C3CC(C(C)(C)C)CC(C(C)(C)C)C3)C2C1
InChIInChI=1S/C24H44/c1-16-11-17-9-8-10-21(22(17)12-16)18-13-19(23(2,3)4)15-20(14-18)24(5,6)7/h16-22H,8-15H2,1-7H3
InChIKeyJIRCGSNAXSAMPR-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.62
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 123237411) is 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CC1CC2CCCC(C3CC(C(C)(C)C)CC(C(C)(C)C)C3)C2C1.
What is the InChIKey of 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is JIRCGSNAXSAMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44/c1-16-11-17-9-8-10-21(22(17)12-16)18-13-19(23(2,3)4)15-20(14-18)24(5,6)7/h16-22H,8-15H2,1-7H3.
What are the key properties of 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 332.62 g/mol, XLogP of 7.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 123237411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).