(13E,15E)-octadeca-13,15,17-trienoic acid

C18H30O2 — CID 87408456

IUPAC(13E,15E)-octadeca-13,15,17-trienoic acid
SMILESC=C/C=C/C=C/CCCCCCCCCCCC(=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/h2-6H,1,7-17H2,(H,19,20)/b4-3+,6-5+
InChIKeyMDMULJJWXBAZEM-VNKDHWASSA-N
MW278.44 g/mol
LogP5.66
Rot. Bonds14

About (13E,15E)-octadeca-13,15,17-trienoic acid

(13E,15E)-octadeca-13,15,17-trienoic acid (PubChem CID 87408456) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (13E,15E)-octadeca-13,15,17-trienoic acid.

Molecular Properties

Compound Name(13E,15E)-octadeca-13,15,17-trienoic acid
PubChem CID87408456
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(13E,15E)-octadeca-13,15,17-trienoic acid
SMILESC=C/C=C/C=C/CCCCCCCCCCCC(=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/h2-6H,1,7-17H2,(H,19,20)/b4-3+,6-5+
InChIKeyMDMULJJWXBAZEM-VNKDHWASSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid
CID 12073778
(10Z,12E)-pentadeca-10,12,14-trien-2-one
CID 90453411
(2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenedioic acid
CID 87404974
(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
nonadeca-2,4,6-trienedioic acid
CID 123861344
(2E,4E,6E)-heptadeca-2,4,6-trienedioic acid
CID 87404781
tetradeca-2,4,6-trienedioic acid
CID 123267309
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129

Frequently Asked Questions

What is the IUPAC name of (13E,15E)-octadeca-13,15,17-trienoic acid?
The IUPAC name of (13E,15E)-octadeca-13,15,17-trienoic acid (CID 87408456) is (13E,15E)-octadeca-13,15,17-trienoic acid.
What is the SMILES notation for (13E,15E)-octadeca-13,15,17-trienoic acid?
The canonical SMILES for (13E,15E)-octadeca-13,15,17-trienoic acid is C=C/C=C/C=C/CCCCCCCCCCCC(=O)O.
What is the InChIKey of (13E,15E)-octadeca-13,15,17-trienoic acid?
The InChIKey is MDMULJJWXBAZEM-VNKDHWASSA-N. 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/h2-6H,1,7-17H2,(H,19,20)/b4-3+,6-5+.
What are the key properties of (13E,15E)-octadeca-13,15,17-trienoic acid?
(13E,15E)-octadeca-13,15,17-trienoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.66, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13E,15E)-octadeca-13,15,17-trienoic acid is sourced from PubChem (CID 87408456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).