2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid

C18H20O5 — CID 22289340

IUPAC2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)c1ccccc1)(C(=O)O)C1CCCC1
InChIInChI=1S/C18H20O5/c1-12(16(20)21)18(17(22)23,14-9-5-6-10-14)11-15(19)13-7-3-2-4-8-13/h2-4,7-8,14H,1,5-6,9-11H2,(H,20,21)(H,22,23)
InChIKeyVGXYEGMWRQSVAA-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.16
Rot. Bonds7

About 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid

2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid (PubChem CID 22289340) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid.

Molecular Properties

Compound Name2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid
PubChem CID22289340
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)c1ccccc1)(C(=O)O)C1CCCC1
InChIInChI=1S/C18H20O5/c1-12(16(20)21)18(17(22)23,14-9-5-6-10-14)11-15(19)13-7-3-2-4-8-13/h2-4,7-8,14H,1,5-6,9-11H2,(H,20,21)(H,22,23)
InChIKeyVGXYEGMWRQSVAA-UHFFFAOYSA-N
XLogP3.16
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylidene-2-(4-methylphenyl)-2-phenacylbutanedioic acid
CID 22288944
2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid
CID 22289507
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
2-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-1-phenylethanone
CID 10921866
N-phenacylcyclohexanecarboxamide
CID 54070217
2-cyclopentylsulfinyl-1-phenylethanone
CID 64639576
benzene;2-hydroxy-1-phenylethanone
CID 174663024
(2R)-2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 712460
2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 2751330
N-phenacylcyclohexanesulfonamide
CID 64993938
benzoic acid;methylcyclopentane
CID 68907828
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid?
The IUPAC name of 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid (CID 22289340) is 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid.
What is the SMILES notation for 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid?
The canonical SMILES for 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid is C=C(C(=O)O)C(CC(=O)c1ccccc1)(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid?
The InChIKey is VGXYEGMWRQSVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-12(16(20)21)18(17(22)23,14-9-5-6-10-14)11-15(19)13-7-3-2-4-8-13/h2-4,7-8,14H,1,5-6,9-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid?
2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid has a molecular weight of 316.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-methylidene-2-phenacylbutanedioic acid is sourced from PubChem (CID 22289340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).