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

C14H12O2 — CID 134812104

IUPAC(3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid
SMILESCC#CC#CC=C=C/C=C/C=C/CC(=O)O
InChIInChI=1S/C14H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6,8-12H,13H2,1H3,(H,15,16)/b10-9+,12-11+
InChIKeyFYRXMBRLTCXLBI-HULFFUFUSA-N
MW212.25 g/mol
LogP2.31
Rot. Bonds4

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

(3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid (PubChem CID 134812104) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid.

Molecular Properties

Compound Name(3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid
PubChem CID134812104
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name(3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid
SMILESCC#CC#CC=C=C/C=C/C=C/CC(=O)O
InChIInChI=1S/C14H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6,8-12H,13H2,1H3,(H,15,16)/b10-9+,12-11+
InChIKeyFYRXMBRLTCXLBI-HULFFUFUSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid?
The IUPAC name of (3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid (CID 134812104) is (3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid.
What is the SMILES notation for (3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid?
The canonical SMILES for (3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid is CC#CC#CC=C=C/C=C/C=C/CC(=O)O.
What is the InChIKey of (3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid?
The InChIKey is FYRXMBRLTCXLBI-HULFFUFUSA-N. The full InChI is InChI=1S/C14H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6,8-12H,13H2,1H3,(H,15,16)/b10-9+,12-11+.
What are the key properties of (3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid?
(3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid has a molecular weight of 212.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-tetradeca-3,5,7,8-tetraen-10,12-diynoic acid is sourced from PubChem (CID 134812104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).