1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene

C22H36 — CID 123722640

IUPAC1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene
SMILESC=C1C(C)C(CC2CCC(C)CC2)C(=C)C2C(C)CCCC12
InChIInChI=1S/C22H36/c1-14-9-11-19(12-10-14)13-21-17(4)16(3)20-8-6-7-15(2)22(20)18(21)5/h14-15,17,19-22H,3,5-13H2,1-2,4H3
InChIKeyPPRAUAASNRIJFF-UHFFFAOYSA-N
MW300.53 g/mol
LogP6.63
Rot. Bonds2

About 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene

1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene (PubChem CID 123722640) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene.

Molecular Properties

Compound Name1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene
PubChem CID123722640
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene
SMILESC=C1C(C)C(CC2CCC(C)CC2)C(=C)C2C(C)CCCC12
InChIInChI=1S/C22H36/c1-14-9-11-19(12-10-14)13-21-17(4)16(3)20-8-6-7-15(2)22(20)18(21)5/h14-15,17,19-22H,3,5-13H2,1-2,4H3
InChIKeyPPRAUAASNRIJFF-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene?
The IUPAC name of 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene (CID 123722640) is 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene.
What is the SMILES notation for 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene?
The canonical SMILES for 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene is C=C1C(C)C(CC2CCC(C)CC2)C(=C)C2C(C)CCCC12.
What is the InChIKey of 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene?
The InChIKey is PPRAUAASNRIJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36/c1-14-9-11-19(12-10-14)13-21-17(4)16(3)20-8-6-7-15(2)22(20)18(21)5/h14-15,17,19-22H,3,5-13H2,1-2,4H3.
What are the key properties of 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene?
1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene has a molecular weight of 300.53 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-7-[(4-methylcyclohexyl)methyl]-5,8-dimethylidene-1,2,3,4,4a,6,7,8a-octahydronaphthalene is sourced from PubChem (CID 123722640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).