(2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid

C12H18O4 — CID 146682841

IUPAC(2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid
SMILESCCC(=O)[C@@H](C)[C@@H](O)/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C12H18O4/c1-4-10(13)9(3)11(14)6-5-8(2)7-12(15)16/h5-7,9,11,14H,4H2,1-3H3,(H,15,16)/b6-5+,8-7+/t9-,11+/m1/s1
InChIKeyZAUVCPKOTKAFRS-WADGAMFQSA-N
MW226.27 g/mol
LogP1.55
Rot. Bonds6

About (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid

(2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid (PubChem CID 146682841) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid
PubChem CID146682841
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid
SMILESCCC(=O)[C@@H](C)[C@@H](O)/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C12H18O4/c1-4-10(13)9(3)11(14)6-5-8(2)7-12(15)16/h5-7,9,11,14H,4H2,1-3H3,(H,15,16)/b6-5+,8-7+/t9-,11+/m1/s1
InChIKeyZAUVCPKOTKAFRS-WADGAMFQSA-N
XLogP1.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid?
The IUPAC name of (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid (CID 146682841) is (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid is CCC(=O)[C@@H](C)[C@@H](O)/C=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid?
The InChIKey is ZAUVCPKOTKAFRS-WADGAMFQSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-10(13)9(3)11(14)6-5-8(2)7-12(15)16/h5-7,9,11,14H,4H2,1-3H3,(H,15,16)/b6-5+,8-7+/t9-,11+/m1/s1.
What are the key properties of (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid?
(2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid has a molecular weight of 226.27 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodeca-2,4-dienoic acid is sourced from PubChem (CID 146682841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).