(3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid

C12H20O4 — CID 53387506

IUPAC(3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid
SMILESC[C@@H](O)CCC/C=C/C=C/[C@@H](O)CC(=O)O
InChIInChI=1S/C12H20O4/c1-10(13)7-5-3-2-4-6-8-11(14)9-12(15)16/h2,4,6,8,10-11,13-14H,3,5,7,9H2,1H3,(H,15,16)/b4-2+,8-6+/t10-,11-/m1/s1
InChIKeyLWHVEMXRYKVHKX-HKSGNEMOSA-N
MW228.29 g/mol
LogP1.49
Rot. Bonds8

About (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid

(3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid (PubChem CID 53387506) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid.

Molecular Properties

Compound Name(3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid
PubChem CID53387506
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid
SMILESC[C@@H](O)CCC/C=C/C=C/[C@@H](O)CC(=O)O
InChIInChI=1S/C12H20O4/c1-10(13)7-5-3-2-4-6-8-11(14)9-12(15)16/h2,4,6,8,10-11,13-14H,3,5,7,9H2,1H3,(H,15,16)/b4-2+,8-6+/t10-,11-/m1/s1
InChIKeyLWHVEMXRYKVHKX-HKSGNEMOSA-N
XLogP1.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15(s)-Hete
CID 5280724
12S-Hete
CID 5283155
8(S)-Hete
CID 5283154
12(S)-Hydroxy-(5Z,8E,10E)-heptadecatrienoic acid
CID 5283141
12-Hydroxy-5,8,10,14-eicosatetraenoic acid
CID 13786989
15-Hete
CID 9966861
12-Hydroxyeicosapentaenoic acid
CID 10041593
8-Hete
CID 11976122
11-Hete
CID 14123410
11(R)-Hete
CID 5283168
8,15-Dihete
CID 53480358
12(R)-Hete
CID 5283156

Frequently Asked Questions

What is the IUPAC name of (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid?
The IUPAC name of (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid (CID 53387506) is (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid.
What is the SMILES notation for (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid?
The canonical SMILES for (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid is C[C@@H](O)CCC/C=C/C=C/[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid?
The InChIKey is LWHVEMXRYKVHKX-HKSGNEMOSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(13)7-5-3-2-4-6-8-11(14)9-12(15)16/h2,4,6,8,10-11,13-14H,3,5,7,9H2,1H3,(H,15,16)/b4-2+,8-6+/t10-,11-/m1/s1.
What are the key properties of (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid?
(3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid is sourced from PubChem (CID 53387506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).