ethenyl (9Z,12Z)-octadeca-9,12-dienoate

C20H34O2 — CID 87157382

IUPACethenyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESC=COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4,8-9,11-12H,2-3,5-7,10,13-19H2,1H3/b9-8-,12-11-
InChIKeyDKFQQHOQRBDQQY-MURFETPASA-N
MW306.49 g/mol
LogP6.49
Rot. Bonds15

About ethenyl (9Z,12Z)-octadeca-9,12-dienoate

ethenyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 87157382) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethenyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Nameethenyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID87157382
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameethenyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESC=COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4,8-9,11-12H,2-3,5-7,10,13-19H2,1H3/b9-8-,12-11-
InChIKeyDKFQQHOQRBDQQY-MURFETPASA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
ethenyl octacosanoate
CID 54439588
ethenyl heptatriacontanoate
CID 139682782
ethenyl henpentacontanoate
CID 139683011
ethenyl tetracontanoate
CID 139682936
ethenyl (E)-tetradec-3-enoate
CID 141056005
ethenyl (E)-non-3-enoate
CID 101276190
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl octadeca-6,9-dienoate
CID 549027

Frequently Asked Questions

What is the IUPAC name of ethenyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of ethenyl (9Z,12Z)-octadeca-9,12-dienoate (CID 87157382) is ethenyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for ethenyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for ethenyl (9Z,12Z)-octadeca-9,12-dienoate is C=COC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of ethenyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DKFQQHOQRBDQQY-MURFETPASA-N. The full InChI is InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4,8-9,11-12H,2-3,5-7,10,13-19H2,1H3/b9-8-,12-11-.
What are the key properties of ethenyl (9Z,12Z)-octadeca-9,12-dienoate?
ethenyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 306.49 g/mol, XLogP of 6.49, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 87157382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).