2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate

C18H18O6-2 — CID 22289736

IUPAC2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OC1CCCC1)(C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H20O6/c1-12(16(20)21)18(17(22)23,13-7-3-2-4-8-13)11-15(19)24-14-9-5-6-10-14/h2-4,7-8,14H,1,5-6,9-11H2,(H,20,21)(H,22,23)/p-2
InChIKeyVFMFCYKPCUFSAG-UHFFFAOYSA-L
MW330.34 g/mol
LogP-0.14
Rot. Bonds7

About 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate

2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate (PubChem CID 22289736) has the molecular formula C18H18O6-2 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate.

Molecular Properties

Compound Name2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate
PubChem CID22289736
Molecular FormulaC18H18O6-2
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OC1CCCC1)(C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H20O6/c1-12(16(20)21)18(17(22)23,13-7-3-2-4-8-13)11-15(19)24-14-9-5-6-10-14/h2-4,7-8,14H,1,5-6,9-11H2,(H,20,21)(H,22,23)/p-2
InChIKeyVFMFCYKPCUFSAG-UHFFFAOYSA-L
XLogP-0.14
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate?
The IUPAC name of 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate (CID 22289736) is 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate.
What is the SMILES notation for 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate?
The canonical SMILES for 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate is C=C(C(=O)[O-])C(CC(=O)OC1CCCC1)(C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate?
The InChIKey is VFMFCYKPCUFSAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H20O6/c1-12(16(20)21)18(17(22)23,13-7-3-2-4-8-13)11-15(19)24-14-9-5-6-10-14/h2-4,7-8,14H,1,5-6,9-11H2,(H,20,21)(H,22,23)/p-2.
What are the key properties of 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate?
2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate has a molecular weight of 330.34 g/mol, XLogP of -0.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioate is sourced from PubChem (CID 22289736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).