[(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate

C38H58O4 — CID 162961129

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate
SMILESC/C=C\C#CC#C/C=C/[C@@H](CCCCCCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)OC(C)=O
InChIInChI=1S/C38H58O4/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-27-31-35-41-38(40)34-30-26-23-25-29-33-37(42-36(3)39)32-28-24-21-11-9-7-5-2/h5,7,12-13,15-16,28,32,37H,4,6,8,10,14,17-20,22-23,25-27,29-31,33-35H2,1-3H3/b7-5-,13-12-,16-15-,32-28+/t37-/m0/s1
InChIKeySYBXHKPNOOTSRG-YUHDQEDHSA-N
MW578.88 g/mol
LogP10.14
Rot. Bonds25

About [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate

[(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate (PubChem CID 162961129) has the molecular formula C38H58O4 and a molecular weight of 578.88 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate
PubChem CID162961129
Molecular FormulaC38H58O4
Molecular Weight578.88 g/mol
Exact Mass578.43
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate
SMILESC/C=C\C#CC#C/C=C/[C@@H](CCCCCCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)OC(C)=O
InChIInChI=1S/C38H58O4/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-27-31-35-41-38(40)34-30-26-23-25-29-33-37(42-36(3)39)32-28-24-21-11-9-7-5-2/h5,7,12-13,15-16,28,32,37H,4,6,8,10,14,17-20,22-23,25-27,29-31,33-35H2,1-3H3/b7-5-,13-12-,16-15-,32-28+/t37-/m0/s1
InChIKeySYBXHKPNOOTSRG-YUHDQEDHSA-N
XLogP10.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate (CID 162961129) is [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate is C/C=C\C#CC#C/C=C/[C@@H](CCCCCCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)OC(C)=O.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate?
The InChIKey is SYBXHKPNOOTSRG-YUHDQEDHSA-N. The full InChI is InChI=1S/C38H58O4/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-27-31-35-41-38(40)34-30-26-23-25-29-33-37(42-36(3)39)32-28-24-21-11-9-7-5-2/h5,7,12-13,15-16,28,32,37H,4,6,8,10,14,17-20,22-23,25-27,29-31,33-35H2,1-3H3/b7-5-,13-12-,16-15-,32-28+/t37-/m0/s1.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate?
[(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate has a molecular weight of 578.88 g/mol, XLogP of 10.14, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate is sourced from PubChem (CID 162961129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).