(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid

C15H20O3 — CID 50909797

IUPAC(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
InChIKeyFCRACOPGPMPSHN-LXGGSRJLSA-N
MW248.32 g/mol
LogP3.13
Rot. Bonds3

About (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid

(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid (PubChem CID 50909797) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
PubChem CID50909797
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
InChIKeyFCRACOPGPMPSHN-LXGGSRJLSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.13
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid (CID 50909797) is (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid is CC1=CC(=O)CC(C)(C)C1/C=C/C(C)=C\C(=O)O.
What is the InChIKey of (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid?
The InChIKey is FCRACOPGPMPSHN-LXGGSRJLSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-.
What are the key properties of (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid?
(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 50909797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).