(6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C18H29O2- — CID 5461003

IUPAC(6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-]
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-
InChIKeyVZCCETWTMQHEPK-QNEBEIHSSA-M
MW277.43 g/mol
LogP4.33
Rot. Bonds13

About (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

(6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 5461003) has the molecular formula C18H29O2- and a molecular weight of 277.43 g/mol. Its IUPAC name is (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name(6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID5461003
Molecular FormulaC18H29O2-
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name(6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-]
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-
InChIKeyVZCCETWTMQHEPK-QNEBEIHSSA-M
XLogP4.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.33
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 (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 5461003) is (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-].
What is the InChIKey of (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is VZCCETWTMQHEPK-QNEBEIHSSA-M. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-.
What are the key properties of (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
(6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 277.43 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 5461003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).