[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate

C37H56O3 — CID 59392555

IUPAC[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1C=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC1
InChIInChI=1S/C37H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)40-35-27-29-37(4,5)34(31-35)26-25-32(2)22-21-23-33(3)28-30-38/h10-11,13-14,21-23,25-26,28,30-31,35H,6-9,12,15-20,24,27,29H2,1-5H3/b11-10+,14-13+,23-21+,26-25+,32-22+,33-28+
InChIKeyQSRPHOJCBXLDIG-XENFHTEZSA-N
MW548.85 g/mol
LogP10.66
Rot. Bonds20

About [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate

[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate (PubChem CID 59392555) has the molecular formula C37H56O3 and a molecular weight of 548.85 g/mol. Its IUPAC name is [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate
PubChem CID59392555
Molecular FormulaC37H56O3
Molecular Weight548.85 g/mol
Exact Mass548.42
IUPAC Name[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1C=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC1
InChIInChI=1S/C37H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)40-35-27-29-37(4,5)34(31-35)26-25-32(2)22-21-23-33(3)28-30-38/h10-11,13-14,21-23,25-26,28,30-31,35H,6-9,12,15-20,24,27,29H2,1-5H3/b11-10+,14-13+,23-21+,26-25+,32-22+,33-28+
InChIKeyQSRPHOJCBXLDIG-XENFHTEZSA-N
XLogP10.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate (CID 59392555) is [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1C=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC1.
What is the InChIKey of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is QSRPHOJCBXLDIG-XENFHTEZSA-N. The full InChI is InChI=1S/C37H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)40-35-27-29-37(4,5)34(31-35)26-25-32(2)22-21-23-33(3)28-30-38/h10-11,13-14,21-23,25-26,28,30-31,35H,6-9,12,15-20,24,27,29H2,1-5H3/b11-10+,14-13+,23-21+,26-25+,32-22+,33-28+.
What are the key properties of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate?
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 548.85 g/mol, XLogP of 10.66, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-4,4-dimethylcyclohex-2-en-1-yl] (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 59392555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).