(7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid

C12H16O3 — CID 131856842

IUPAC(7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid
SMILESC/C=C/C/C=C/CCC(O)C#CC(=O)O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h2-3,5-6,11,13H,4,7-8H2,1H3,(H,14,15)/b3-2+,6-5+
InChIKeyNZRQTHDNBBLASU-ZIMISOLQSA-N
MW208.26 g/mol
LogP1.74
Rot. Bonds5

About (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid

(7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid (PubChem CID 131856842) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid.

Molecular Properties

Compound Name(7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid
PubChem CID131856842
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid
SMILESC/C=C/C/C=C/CCC(O)C#CC(=O)O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h2-3,5-6,11,13H,4,7-8H2,1H3,(H,14,15)/b3-2+,6-5+
InChIKeyNZRQTHDNBBLASU-ZIMISOLQSA-N
XLogP1.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid?
The IUPAC name of (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid (CID 131856842) is (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid.
What is the SMILES notation for (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid?
The canonical SMILES for (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid is C/C=C/C/C=C/CCC(O)C#CC(=O)O.
What is the InChIKey of (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid?
The InChIKey is NZRQTHDNBBLASU-ZIMISOLQSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h2-3,5-6,11,13H,4,7-8H2,1H3,(H,14,15)/b3-2+,6-5+.
What are the key properties of (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid?
(7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,10E)-4-hydroxydodeca-7,10-dien-2-ynoic acid is sourced from PubChem (CID 131856842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).