methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate

C12H18O4 — CID 90054018

IUPACmethyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC(CC(=O)OC)C1
InChIInChI=1S/C12H18O4/c1-8(12(14)16-3)10-5-4-9(6-10)7-11(13)15-2/h9-10H,1,4-7H2,2-3H3
InChIKeyUFBYUPQCQZBRPD-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds4

About methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate

methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate (PubChem CID 90054018) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate
PubChem CID90054018
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate
SMILESC=C(C(=O)OC)C1CCC(CC(=O)OC)C1
InChIInChI=1S/C12H18O4/c1-8(12(14)16-3)10-5-4-9(6-10)7-11(13)15-2/h9-10H,1,4-7H2,2-3H3
InChIKeyUFBYUPQCQZBRPD-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate?
The IUPAC name of methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate (CID 90054018) is methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate?
The canonical SMILES for methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate is C=C(C(=O)OC)C1CCC(CC(=O)OC)C1.
What is the InChIKey of methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate?
The InChIKey is UFBYUPQCQZBRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(12(14)16-3)10-5-4-9(6-10)7-11(13)15-2/h9-10H,1,4-7H2,2-3H3.
What are the key properties of methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate?
methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate is sourced from PubChem (CID 90054018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).