[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate

C38H64O2 — CID 163073128

IUPAC[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C38H64O2/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/h11-12,14-15,24,26,30,36H,7-10,13,16-23,25,27-29,31-32H2,1-6H3/b12-11-,15-14-,33-24+,34-30+/t36-/m1/s1
InChIKeySHPJVWIEUCAENW-QOAOAWHWSA-N
MW552.93 g/mol
LogP12.18
Rot. Bonds22

About [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 163073128) has the molecular formula C38H64O2 and a molecular weight of 552.93 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID163073128
Molecular FormulaC38H64O2
Molecular Weight552.93 g/mol
Exact Mass552.49
IUPAC Name[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C38H64O2/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/h11-12,14-15,24,26,30,36H,7-10,13,16-23,25,27-29,31-32H2,1-6H3/b12-11-,15-14-,33-24+,34-30+/t36-/m1/s1
InChIKeySHPJVWIEUCAENW-QOAOAWHWSA-N
XLogP12.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 512.18
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'}

Analyze [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 163073128) is [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C.
What is the InChIKey of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is SHPJVWIEUCAENW-QOAOAWHWSA-N. The full InChI is InChI=1S/C38H64O2/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/h11-12,14-15,24,26,30,36H,7-10,13,16-23,25,27-29,31-32H2,1-6H3/b12-11-,15-14-,33-24+,34-30+/t36-/m1/s1.
What are the key properties of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 552.93 g/mol, XLogP of 12.18, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 163073128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).