(4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid

C14H22O4 — CID 141005453

IUPAC(4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
SMILESCC(=O)C(C(=O)O)C(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O4/c1-9(2)6-5-7-10(3)8-12(16)13(11(4)15)14(17)18/h6,8,12-13,16H,5,7H2,1-4H3,(H,17,18)/b10-8+
InChIKeyAOKXDRNZYQUNDR-CSKARUKUSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds7

About (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid

(4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid (PubChem CID 141005453) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name(4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
PubChem CID141005453
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
SMILESCC(=O)C(C(=O)O)C(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O4/c1-9(2)6-5-7-10(3)8-12(16)13(11(4)15)14(17)18/h6,8,12-13,16H,5,7H2,1-4H3,(H,17,18)/b10-8+
InChIKeyAOKXDRNZYQUNDR-CSKARUKUSA-N
XLogP2.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54376862
4-[(2Z)-1-hydroxy-3,7-dimethylocta-2,6-dienoxy]-4-oxobutanoic acid
CID 174852652
(2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid
CID 87288219
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076

Frequently Asked Questions

What is the IUPAC name of (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid?
The IUPAC name of (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid (CID 141005453) is (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid.
What is the SMILES notation for (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid?
The canonical SMILES for (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid is CC(=O)C(C(=O)O)C(O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid?
The InChIKey is AOKXDRNZYQUNDR-CSKARUKUSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(2)6-5-7-10(3)8-12(16)13(11(4)15)14(17)18/h6,8,12-13,16H,5,7H2,1-4H3,(H,17,18)/b10-8+.
What are the key properties of (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid?
(4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 141005453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).