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

C9H12O3 — CID 131243033

IUPACmethyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
SMILESCOC(=O)/C=C\C1CCC(=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/b5-3-
InChIKeyYTBSQIXNRCBMLK-HYXAFXHYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

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

methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate (PubChem CID 131243033) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
PubChem CID131243033
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
SMILESCOC(=O)/C=C\C1CCC(=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/b5-3-
InChIKeyYTBSQIXNRCBMLK-HYXAFXHYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate (CID 131243033) is methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate is COC(=O)/C=C\C1CCC(=O)C1.
What is the InChIKey of methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate?
The InChIKey is YTBSQIXNRCBMLK-HYXAFXHYSA-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/b5-3-.
What are the key properties of methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate?
methyl (Z)-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 (Z)-3-(3-oxocyclopentyl)prop-2-enoate is sourced from PubChem (CID 131243033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).