(2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

C14H18O3 — CID 118146857

IUPAC(2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC1=CC(=O)C[C@@H](C)[C@H]1/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C14H18O3/c1-9(6-14(16)17)4-5-13-10(2)7-12(15)8-11(13)3/h4-7,11,13H,8H2,1-3H3,(H,16,17)/b5-4+,9-6-/t11-,13+/m1/s1
InChIKeyNYPUQYYLGSKFIP-PXLKMAQASA-N
MW234.30 g/mol
LogP2.74
Rot. Bonds3

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

(2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 118146857) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID118146857
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC1=CC(=O)C[C@@H](C)[C@H]1/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C14H18O3/c1-9(6-14(16)17)4-5-13-10(2)7-12(15)8-11(13)3/h4-7,11,13H,8H2,1-3H3,(H,16,17)/b5-4+,9-6-/t11-,13+/m1/s1
InChIKeyNYPUQYYLGSKFIP-PXLKMAQASA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 118146857) is (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is CC1=CC(=O)C[C@@H](C)[C@H]1/C=C/C(C)=C\C(=O)O.
What is the InChIKey of (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is NYPUQYYLGSKFIP-PXLKMAQASA-N. The full InChI is InChI=1S/C14H18O3/c1-9(6-14(16)17)4-5-13-10(2)7-12(15)8-11(13)3/h4-7,11,13H,8H2,1-3H3,(H,16,17)/b5-4+,9-6-/t11-,13+/m1/s1.
What are the key properties of (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 118146857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).