[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate

C12H18O4 — CID 59539852

IUPAC[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(C)CCCC1
InChIInChI=1S/C12H18O4/c1-9(2)11(14)15-8-10(13)16-12(3)6-4-5-7-12/h1,4-8H2,2-3H3
InChIKeyBBMSAYUONSJBST-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds4

About [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate

[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 59539852) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID59539852
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(C)CCCC1
InChIInChI=1S/C12H18O4/c1-9(2)11(14)15-8-10(13)16-12(3)6-4-5-7-12/h1,4-8H2,2-3H3
InChIKeyBBMSAYUONSJBST-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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 [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate (CID 59539852) is [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1(C)CCCC1.
What is the InChIKey of [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is BBMSAYUONSJBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(2)11(14)15-8-10(13)16-12(3)6-4-5-7-12/h1,4-8H2,2-3H3.
What are the key properties of [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate?
[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59539852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).