[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate

C38H62O3 — CID 123775875

IUPAC[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C38H62O3/c1-7-8-9-16-24-35(39)25-17-14-12-10-11-13-15-18-26-37(40)41-31-29-33(3)22-19-21-32(2)27-28-36-34(4)23-20-30-38(36,5)6/h14,17,19,21-22,27-29,35,39H,7-13,15-16,18,20,23-26,30-31H2,1-6H3/t35-/m1/s1
InChIKeyNNOXUZBUQUKXGN-PGUFJCEWSA-N
MW566.91 g/mol
LogP11.07
Rot. Bonds21

About [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate (PubChem CID 123775875) has the molecular formula C38H62O3 and a molecular weight of 566.91 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate
PubChem CID123775875
Molecular FormulaC38H62O3
Molecular Weight566.91 g/mol
Exact Mass566.47
IUPAC Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C38H62O3/c1-7-8-9-16-24-35(39)25-17-14-12-10-11-13-15-18-26-37(40)41-31-29-33(3)22-19-21-32(2)27-28-36-34(4)23-20-30-38(36,5)6/h14,17,19,21-22,27-29,35,39H,7-13,15-16,18,20,23-26,30-31H2,1-6H3/t35-/m1/s1
InChIKeyNNOXUZBUQUKXGN-PGUFJCEWSA-N
XLogP11.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate (CID 123775875) is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is NNOXUZBUQUKXGN-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H62O3/c1-7-8-9-16-24-35(39)25-17-14-12-10-11-13-15-18-26-37(40)41-31-29-33(3)22-19-21-32(2)27-28-36-34(4)23-20-30-38(36,5)6/h14,17,19,21-22,27-29,35,39H,7-13,15-16,18,20,23-26,30-31H2,1-6H3/t35-/m1/s1.
What are the key properties of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate?
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 566.91 g/mol, XLogP of 11.07, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 123775875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).