Retinyl oleate

C38H62O2 — CID 11699609

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
InChIInChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+
InChIKeyFXKDHZXYYBPLHI-TUTABMRPSA-N
MW550.90 g/mol
LogP13.70
Rot. Bonds22

About Retinyl oleate

Retinyl oleate (PubChem CID 11699609) has the molecular formula C38H62O2 and a molecular weight of 550.90 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] (Z)-octadec-9-enoate.

Molecular Properties

Compound NameRetinyl oleate
PubChem CID11699609
Molecular FormulaC38H62O2
Molecular Weight550.90 g/mol
Exact Mass550.47
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
InChIInChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+
InChIKeyFXKDHZXYYBPLHI-TUTABMRPSA-N
XLogP13.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity875

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Retinol, acetate
CID 638034
Retinol Palmitate
CID 5280531
Zeaxanthin dipalmitate
CID 5281250
Zuretinol Acetate
CID 10245972
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Retinyl propionate
CID 6394572
Xantofyl Palmitate
CID 5281240
Retinyl linoleate
CID 9807563
Retinyl dodecanoate
CID 5352715
11-cis-Retinyl palmitate
CID 5459829
Phytyl laurate
CID 24837746
Retinol, 15-acetate, 13-cis-
CID 10359171

Frequently Asked Questions

What is the IUPAC name of Retinyl oleate?
The IUPAC name of Retinyl oleate (CID 11699609) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-octadec-9-enoate.
What is the SMILES notation for Retinyl oleate?
The canonical SMILES for Retinyl oleate is CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C.
What is the InChIKey of Retinyl oleate?
The InChIKey is FXKDHZXYYBPLHI-TUTABMRPSA-N. The full InChI is InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+.
What are the key properties of Retinyl oleate?
Retinyl oleate has a molecular weight of 550.90 g/mol, XLogP of 13.70, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Retinyl oleate is sourced from PubChem (CID 11699609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).