Retinyl heptanoate

C₂₇H₄₂O₂ — CID 11338503

About Retinyl heptanoate

Retinyl heptanoate (PubChem CID 11338503) has the molecular formula C₂₇H₄₂O₂ and a molecular weight of 398.63 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] heptanoate.

Molecular Properties

• Compound Name: Retinyl heptanoate
• PubChem CID: 11338503
• Molecular Formula: C₂₇H₄₂O₂
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.32
• IUPAC Name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] heptanoate
• SMILES: CCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C27H42O2/c1-7-8-9-10-16-26(28)29-21-19-23(3)14-11-13-22(2)17-18-25-24(4)15-12-20-27(25,5)6/h11,13-14,17-19H,7-10,12,15-16,20-21H2,1-6H3/b14-11+,18-17+,22-13+,23-19+
• InChIKey: QLFIHDFIMGLXEA-XOEOKOMISA-N
• XLogP: 8.03
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.63
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Retinyl heptanoate?

The IUPAC name of Retinyl heptanoate (CID 11338503) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] heptanoate.

What is the SMILES notation for Retinyl heptanoate?

The canonical SMILES for Retinyl heptanoate is CCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of Retinyl heptanoate?

The InChIKey is QLFIHDFIMGLXEA-XOEOKOMISA-N. The full InChI is InChI=1S/C27H42O2/c1-7-8-9-10-16-26(28)29-21-19-23(3)14-11-13-22(2)17-18-25-24(4)15-12-20-27(25,5)6/h11,13-14,17-19H,7-10,12,15-16,20-21H2,1-6H3/b14-11+,18-17+,22-13+,23-19+.

What are the key properties of Retinyl heptanoate?

Retinyl heptanoate has a molecular weight of 398.63 g/mol, XLogP of 8.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Retinyl heptanoate is sourced from PubChem (CID 11338503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11338503 — identifiers, structure, computed properties (public domain)

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