[(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate

C33H60O3 — CID 163093764

IUPAC[(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(/C)CCC[C@H](C)C[C@@H](O)C=C(C)C
InChIInChI=1S/C33H60O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(35)36-26-25-30(4)22-21-23-31(5)28-32(34)27-29(2)3/h13-14,25,27,31-32,34H,6-12,15-24,26,28H2,1-5H3/b14-13-,30-25-/t31-,32-/m0/s1
InChIKeyJQRCVVVXUVVPQP-JNUNPHRLSA-N
MW504.84 g/mol
LogP10.04
Rot. Bonds24

About [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate

[(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate (PubChem CID 163093764) has the molecular formula C33H60O3 and a molecular weight of 504.84 g/mol. Its IUPAC name is [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate
PubChem CID163093764
Molecular FormulaC33H60O3
Molecular Weight504.84 g/mol
Exact Mass504.45
IUPAC Name[(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(/C)CCC[C@H](C)C[C@@H](O)C=C(C)C
InChIInChI=1S/C33H60O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(35)36-26-25-30(4)22-21-23-31(5)28-32(34)27-29(2)3/h13-14,25,27,31-32,34H,6-12,15-24,26,28H2,1-5H3/b14-13-,30-25-/t31-,32-/m0/s1
InChIKeyJQRCVVVXUVVPQP-JNUNPHRLSA-N
XLogP10.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.84
LogP ≤ 510.04
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'}

Analyze [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 20833825
[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate
CID 134827986
3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
oct-2-enyl hexadecanoate
CID 154498237

Frequently Asked Questions

What is the IUPAC name of [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate (CID 163093764) is [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(/C)CCC[C@H](C)C[C@@H](O)C=C(C)C.
What is the InChIKey of [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate?
The InChIKey is JQRCVVVXUVVPQP-JNUNPHRLSA-N. The full InChI is InChI=1S/C33H60O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(35)36-26-25-30(4)22-21-23-31(5)28-32(34)27-29(2)3/h13-14,25,27,31-32,34H,6-12,15-24,26,28H2,1-5H3/b14-13-,30-25-/t31-,32-/m0/s1.
What are the key properties of [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate?
[(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate has a molecular weight of 504.84 g/mol, XLogP of 10.04, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 163093764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).