1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C38H64O4 — CID 163011818

About 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 163011818) has the molecular formula C38H64O4 and a molecular weight of 584.93 g/mol. Its IUPAC name is 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• PubChem CID: 163011818
• Molecular Formula: C38H64O4
• Molecular Weight: 584.93 g/mol
• Exact Mass: 584.48
• IUPAC Name: 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES: C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)=CCOC(=O)CCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C38H64O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-35(39)42-30-27-31(2)23-25-33-32(3)24-26-34-37(33,4)28-21-29-38(34,5)36(40)41/h13-14,27,33-34H,3,6-12,15-26,28-30H2,1-2,4-5H3,(H,40,41)
• InChIKey: QPJHXFZKKVBKCC-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.93
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?

The IUPAC name of 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 163011818) is 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

What is the SMILES notation for 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?

The canonical SMILES for 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)=CCOC(=O)CCCCCCCC=CCCCCCCCC.

What is the InChIKey of 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?

The InChIKey is QPJHXFZKKVBKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-35(39)42-30-27-31(2)23-25-33-32(3)24-26-34-37(33,4)28-21-29-38(34,5)36(40)41/h13-14,27,33-34H,3,6-12,15-26,28-30H2,1-2,4-5H3,(H,40,41).

What are the key properties of 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?

1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 584.93 g/mol, XLogP of 11.16, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 163011818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).