methyl 3-(3-oxocyclopentyl)prop-2-enoate

C9H12O3 — CID 85320730

IUPACmethyl 3-(3-oxocyclopentyl)prop-2-enoate
SMILESCOC(=O)C=CC1CCC(=O)C1
InChIInChI=1S/C9H12O3/c1-12-9(11)5-3-7-2-4-8(10)6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyYTBSQIXNRCBMLK-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About methyl 3-(3-oxocyclopentyl)prop-2-enoate

methyl 3-(3-oxocyclopentyl)prop-2-enoate (PubChem CID 85320730) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 3-(3-oxocyclopentyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-oxocyclopentyl)prop-2-enoate
PubChem CID85320730
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 3-(3-oxocyclopentyl)prop-2-enoate
SMILESCOC(=O)C=CC1CCC(=O)C1
InChIInChI=1S/C9H12O3/c1-12-9(11)5-3-7-2-4-8(10)6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyYTBSQIXNRCBMLK-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
CID 131243033
methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
CID 123173978
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
3-[(1E)-3-methylidenepenta-1,4-dienyl]cyclopentan-1-one
CID 144994439
methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate
CID 104575626
3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid
CID 23208884
methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate
CID 44668441
methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate
CID 138980137
methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
CID 79895984
methyl (Z)-3-[4-(4-hydroxyphenyl)cyclohexyl]prop-2-enoate
CID 42632615
methyl (Z)-3-(1-methylpiperidin-3-yl)prop-2-enoate
CID 117266160

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxocyclopentyl)prop-2-enoate?
The IUPAC name of methyl 3-(3-oxocyclopentyl)prop-2-enoate (CID 85320730) is methyl 3-(3-oxocyclopentyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-oxocyclopentyl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-oxocyclopentyl)prop-2-enoate is COC(=O)C=CC1CCC(=O)C1.
What is the InChIKey of methyl 3-(3-oxocyclopentyl)prop-2-enoate?
The InChIKey is YTBSQIXNRCBMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)5-3-7-2-4-8(10)6-7/h3,5,7H,2,4,6H2,1H3.
What are the key properties of methyl 3-(3-oxocyclopentyl)prop-2-enoate?
methyl 3-(3-oxocyclopentyl)prop-2-enoate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxocyclopentyl)prop-2-enoate is sourced from PubChem (CID 85320730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).