(2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

C19H24O3 — CID 144996501

IUPAC(2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCCC#CCC1=C(C)C(/C=C/C(C)=C\C(=O)O)C(C)CC1=O
InChIInChI=1S/C19H24O3/c1-5-6-7-8-17-15(4)16(14(3)12-18(17)20)10-9-13(2)11-19(21)22/h9-11,14,16H,5,8,12H2,1-4H3,(H,21,22)/b10-9+,13-11-
InChIKeyKSKXPMDQMATLEX-LTCRFSFDSA-N
MW300.40 g/mol
LogP3.92
Rot. Bonds4

About (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 144996501) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID144996501
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCCC#CCC1=C(C)C(/C=C/C(C)=C\C(=O)O)C(C)CC1=O
InChIInChI=1S/C19H24O3/c1-5-6-7-8-17-15(4)16(14(3)12-18(17)20)10-9-13(2)11-19(21)22/h9-11,14,16H,5,8,12H2,1-4H3,(H,21,22)/b10-9+,13-11-
InChIKeyKSKXPMDQMATLEX-LTCRFSFDSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.92
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid (CID 144996501) is (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is CCC#CCC1=C(C)C(/C=C/C(C)=C\C(=O)O)C(C)CC1=O.
What is the InChIKey of (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is KSKXPMDQMATLEX-LTCRFSFDSA-N. The full InChI is InChI=1S/C19H24O3/c1-5-6-7-8-17-15(4)16(14(3)12-18(17)20)10-9-13(2)11-19(21)22/h9-11,14,16H,5,8,12H2,1-4H3,(H,21,22)/b10-9+,13-11-.
What are the key properties of (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 300.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(2,6-dimethyl-4-oxo-3-pent-2-ynylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 144996501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).