(2E,4Z)-13-oxotrideca-2,4-dienoic acid

C13H20O3 — CID 177426996

IUPAC(2E,4Z)-13-oxotrideca-2,4-dienoic acid
SMILESO=CCCCCCCC/C=C\C=C\C(=O)O
InChIInChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h5,7,9,11-12H,1-4,6,8,10H2,(H,15,16)/b7-5-,11-9+
InChIKeyIDTWXYWXRFEWNM-BABZSUFTSA-N
MW224.30 g/mol
LogP3.11
Rot. Bonds10

About (2E,4Z)-13-oxotrideca-2,4-dienoic acid

(2E,4Z)-13-oxotrideca-2,4-dienoic acid (PubChem CID 177426996) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2E,4Z)-13-oxotrideca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-13-oxotrideca-2,4-dienoic acid
PubChem CID177426996
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2E,4Z)-13-oxotrideca-2,4-dienoic acid
SMILESO=CCCCCCCC/C=C\C=C\C(=O)O
InChIInChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h5,7,9,11-12H,1-4,6,8,10H2,(H,15,16)/b7-5-,11-9+
InChIKeyIDTWXYWXRFEWNM-BABZSUFTSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

20-oxoicosa-2,4,6,8-tetraenoic acid
CID 54530292
(2E,4E)-nonadeca-2,4-dienedioic acid
CID 87405159
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
triaconta-2,4-dienoic acid
CID 54201076
(2E,4E)-undeca-2,4-dienedioic acid
CID 87404972
pentadeca-2,4-dienoic acid
CID 54493784
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-13-oxotrideca-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-13-oxotrideca-2,4-dienoic acid (CID 177426996) is (2E,4Z)-13-oxotrideca-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-13-oxotrideca-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-13-oxotrideca-2,4-dienoic acid is O=CCCCCCCC/C=C\C=C\C(=O)O.
What is the InChIKey of (2E,4Z)-13-oxotrideca-2,4-dienoic acid?
The InChIKey is IDTWXYWXRFEWNM-BABZSUFTSA-N. The full InChI is InChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h5,7,9,11-12H,1-4,6,8,10H2,(H,15,16)/b7-5-,11-9+.
What are the key properties of (2E,4Z)-13-oxotrideca-2,4-dienoic acid?
(2E,4Z)-13-oxotrideca-2,4-dienoic acid has a molecular weight of 224.30 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-13-oxotrideca-2,4-dienoic acid is sourced from PubChem (CID 177426996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).