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

C38H66O2 — CID 163083051

IUPAC[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C38H66O2/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/h14-15,24,26,30,36H,7-13,16-23,25,27-29,31-32H2,1-6H3/b15-14-,33-24+,34-30+/t36-/m1/s1
InChIKeyZRSCNXSUFGOPHE-NEHZPRIOSA-N
MW554.94 g/mol
LogP12.40
Rot. Bonds23

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

[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate (PubChem CID 163083051) has the molecular formula C38H66O2 and a molecular weight of 554.94 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] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate
PubChem CID163083051
Molecular FormulaC38H66O2
Molecular Weight554.94 g/mol
Exact Mass554.51
IUPAC Name[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C38H66O2/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/h14-15,24,26,30,36H,7-13,16-23,25,27-29,31-32H2,1-6H3/b15-14-,33-24+,34-30+/t36-/m1/s1
InChIKeyZRSCNXSUFGOPHE-NEHZPRIOSA-N
XLogP12.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 512.40
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'}

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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] (Z)-octadec-9-enoate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate (CID 163083051) is [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate.
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] (Z)-octadec-9-enoate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate is CCCCCCCC/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] (Z)-octadec-9-enoate?
The InChIKey is ZRSCNXSUFGOPHE-NEHZPRIOSA-N. The full InChI is InChI=1S/C38H66O2/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/h14-15,24,26,30,36H,7-13,16-23,25,27-29,31-32H2,1-6H3/b15-14-,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] (Z)-octadec-9-enoate?
[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate has a molecular weight of 554.94 g/mol, XLogP of 12.40, 23 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] (Z)-octadec-9-enoate is sourced from PubChem (CID 163083051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).