(2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

C14H18O4 — CID 14598178

IUPAC(2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/C1(O)C=CC(=O)CC1(C)C
InChIInChI=1S/C14H18O4/c1-10(8-12(16)17)4-6-14(18)7-5-11(15)9-13(14,2)3/h4-8,18H,9H2,1-3H3,(H,16,17)/b6-4+,10-8-
InChIKeyYAFCFUFXKNGXPE-VFAAGJRPSA-N
MW250.29 g/mol
LogP1.86
Rot. Bonds3

About (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 14598178) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID14598178
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/C1(O)C=CC(=O)CC1(C)C
InChIInChI=1S/C14H18O4/c1-10(8-12(16)17)4-6-14(18)7-5-11(15)9-13(14,2)3/h4-8,18H,9H2,1-3H3,(H,16,17)/b6-4+,10-8-
InChIKeyYAFCFUFXKNGXPE-VFAAGJRPSA-N
XLogP1.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.86
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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Related Compounds

Abscisic Acid
CID 5280896
(+/-)-Abscisic acid
CID 5375199
(2E,4E)-5-(1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl)-3-Methylpenta-2,4-Dienoic Acid
CID 5375200
(S)-(+)-abscisic acid
CID 5702609
(-)-Abscisic acid
CID 643732
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251168
Dehydrovomifoliol
CID 688492
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
(4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 44584347
Nigellic acid
CID 131751913
5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid
CID 287291
(+)-8'',8''-difluoro-ABA
CID 10470061

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (CID 14598178) is (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/C1(O)C=CC(=O)CC1(C)C.
What is the InChIKey of (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is YAFCFUFXKNGXPE-VFAAGJRPSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(8-12(16)17)4-6-14(18)7-5-11(15)9-13(14,2)3/h4-8,18H,9H2,1-3H3,(H,16,17)/b6-4+,10-8-.
What are the key properties of (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 250.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 14598178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).