3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid

C12H12O4 — CID 71346456

IUPAC3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid
SMILESC=CC(O)C#CC#CC=CC(O)CC(=O)O
InChIInChI=1S/C12H12O4/c1-2-10(13)7-5-3-4-6-8-11(14)9-12(15)16/h2,6,8,10-11,13-14H,1,9H2,(H,15,16)
InChIKeyAENYDSXUJZVDCG-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.07
Rot. Bonds4

About 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid

3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid (PubChem CID 71346456) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid.

Molecular Properties

Compound Name3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid
PubChem CID71346456
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid
SMILESC=CC(O)C#CC#CC=CC(O)CC(=O)O
InChIInChI=1S/C12H12O4/c1-2-10(13)7-5-3-4-6-8-11(14)9-12(15)16/h2,6,8,10-11,13-14H,1,9H2,(H,15,16)
InChIKeyAENYDSXUJZVDCG-UHFFFAOYSA-N
XLogP-0.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid?
The IUPAC name of 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid (CID 71346456) is 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid.
What is the SMILES notation for 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid?
The canonical SMILES for 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid is C=CC(O)C#CC#CC=CC(O)CC(=O)O.
What is the InChIKey of 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid?
The InChIKey is AENYDSXUJZVDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-10(13)7-5-3-4-6-8-11(14)9-12(15)16/h2,6,8,10-11,13-14H,1,9H2,(H,15,16).
What are the key properties of 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid?
3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid has a molecular weight of 220.22 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid is sourced from PubChem (CID 71346456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).