(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C18H27O2- — CID 5460991

IUPAC(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
SMILESCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+
InChIKeyIJTNSXPMYKJZPR-BYFNFPHLSA-M
MW275.41 g/mol
LogP4.10
Rot. Bonds12

About (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 5460991) has the molecular formula C18H27O2- and a molecular weight of 275.41 g/mol. Its IUPAC name is (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

Compound Name(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
PubChem CID5460991
Molecular FormulaC18H27O2-
Molecular Weight275.41 g/mol
Exact Mass275.20
IUPAC Name(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
SMILESCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+
InChIKeyIJTNSXPMYKJZPR-BYFNFPHLSA-M
XLogP4.10
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate with MolForge

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Related Compounds

(9Z,11E,13Z)-octadeca-9,11,13-trienoate
CID 25244650
potassium (10E,12E)-octadeca-10,12-dienoate
CID 101366415
(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoic acid
CID 138240302
(9E,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoic acid
CID 35025837
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
CID 86289173
dodeca-7,9-dienoic acid
CID 78383934
sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 23676667
cesium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 175296421
calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)
CID 22645987
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-octadec-13-enoate
CID 19042742
(E)-triacont-15-enoate
CID 59800253

Frequently Asked Questions

What is the IUPAC name of (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?
The IUPAC name of (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 5460991) is (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.
What is the SMILES notation for (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?
The canonical SMILES for (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)[O-].
What is the InChIKey of (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?
The InChIKey is IJTNSXPMYKJZPR-BYFNFPHLSA-M. The full InChI is InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+.
What are the key properties of (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?
(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 275.41 g/mol, XLogP of 4.10, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 5460991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).