(3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid

C13H10O2 — CID 5461007

IUPAC(3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid
SMILESC#CC#CC=C=C/C=C\C=C\CC(=O)O
InChIInChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+
InChIKeyAPNPVBXEWGCCLU-QNRZBPGKSA-N
MW198.22 g/mol
LogP1.92
Rot. Bonds4

About (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid

(3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid (PubChem CID 5461007) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid.

Molecular Properties

Compound Name(3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid
PubChem CID5461007
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name(3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid
SMILESC#CC#CC=C=C/C=C\C=C\CC(=O)O
InChIInChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+
InChIKeyAPNPVBXEWGCCLU-QNRZBPGKSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid
CID 134812104
4-hydroxyundeca-5,6-dien-8,10-diynoic acid
CID 3035283
trideca-3,5,11,12-tetraen-7,9-diynoic acid
CID 162983348
(6R)-6-hydroxytrideca-7,8-dien-10,12-diynoic acid
CID 10443368
(3E,5E,7E,9E)-dodeca-3,5,7,9,11-pentaenoic acid
CID 5312395
(3Z,5Z,7Z,9Z)-dodeca-3,5,7,9,11-pentaenoic acid
CID 131839742
dodeca-3,5,7-trienoic acid
CID 151654337
octadeca-3,5-dienoic acid
CID 54573818
pentadeca-3,5-dienoic acid
CID 91404982
(5E,7E,9E)-docosa-2,3,5,7,9-pentaenoic acid
CID 24999290
deca-3,5-dienoic acid
CID 54113782
6-acetyloxyhexa-3,5-dienoic acid
CID 173426728

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid?
The IUPAC name of (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid (CID 5461007) is (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid.
What is the SMILES notation for (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid?
The canonical SMILES for (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid is C#CC#CC=C=C/C=C\C=C\CC(=O)O.
What is the InChIKey of (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid?
The InChIKey is APNPVBXEWGCCLU-QNRZBPGKSA-N. The full InChI is InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+.
What are the key properties of (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid?
(3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid is sourced from PubChem (CID 5461007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).