(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C25H36O2 — CID 139869173

IUPAC(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCCC3CC(C4CCC(C)CC4)CCC32)cc1
InChIInChI=1S/C25H36O2/c1-17-6-10-19(11-7-17)20-12-15-23-21(16-20)4-3-5-24(23)25(26)27-22-13-8-18(2)9-14-22/h8-9,13-14,17,19-21,23-24H,3-7,10-12,15-16H2,1-2H3
InChIKeyCJVMNRSEMFWJEV-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.56
Rot. Bonds3

About (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139869173) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139869173
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCCC3CC(C4CCC(C)CC4)CCC32)cc1
InChIInChI=1S/C25H36O2/c1-17-6-10-19(11-7-17)20-12-15-23-21(16-20)4-3-5-24(23)25(26)27-22-13-8-18(2)9-14-22/h8-9,13-14,17,19-21,23-24H,3-7,10-12,15-16H2,1-2H3
InChIKeyCJVMNRSEMFWJEV-UHFFFAOYSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139869173) is (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is Cc1ccc(OC(=O)C2CCCC3CC(C4CCC(C)CC4)CCC32)cc1.
What is the InChIKey of (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is CJVMNRSEMFWJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-17-6-10-19(11-7-17)20-12-15-23-21(16-20)4-3-5-24(23)25(26)27-22-13-8-18(2)9-14-22/h8-9,13-14,17,19-21,23-24H,3-7,10-12,15-16H2,1-2H3.
What are the key properties of (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 368.56 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139869173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).