(2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid

C12H20O4 — CID 122186298

IUPAC(2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid
SMILESC[C@@H](O)CCC/C=C/C[C@H](O)/C=C/C(=O)O
InChIInChI=1S/C12H20O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h3,5,8-11,13-14H,2,4,6-7H2,1H3,(H,15,16)/b5-3+,9-8+/t10-,11+/m1/s1
InChIKeyBCHYPJVQABVEIK-HXNAANPXSA-N
MW228.29 g/mol
LogP1.49
Rot. Bonds8

About (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid

(2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid (PubChem CID 122186298) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid
PubChem CID122186298
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid
SMILESC[C@@H](O)CCC/C=C/C[C@H](O)/C=C/C(=O)O
InChIInChI=1S/C12H20O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h3,5,8-11,13-14H,2,4,6-7H2,1H3,(H,15,16)/b5-3+,9-8+/t10-,11+/m1/s1
InChIKeyBCHYPJVQABVEIK-HXNAANPXSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid?
The IUPAC name of (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid (CID 122186298) is (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid.
What is the SMILES notation for (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid?
The canonical SMILES for (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid is C[C@@H](O)CCC/C=C/C[C@H](O)/C=C/C(=O)O.
What is the InChIKey of (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid?
The InChIKey is BCHYPJVQABVEIK-HXNAANPXSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h3,5,8-11,13-14H,2,4,6-7H2,1H3,(H,15,16)/b5-3+,9-8+/t10-,11+/m1/s1.
What are the key properties of (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid?
(2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-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 (2E,4S,6E,11R)-4,11-dihydroxydodeca-2,6-dienoic acid is sourced from PubChem (CID 122186298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).