2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate

C19H20O6-2 — CID 22289169

IUPAC2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OC1CCCC1)(C(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C19H22O6/c1-12-7-9-14(10-8-12)19(18(23)24,13(2)17(21)22)11-16(20)25-15-5-3-4-6-15/h7-10,15H,2-6,11H2,1H3,(H,21,22)(H,23,24)/p-2
InChIKeyCXXNJDWZAZFXKQ-UHFFFAOYSA-L
MW344.36 g/mol
LogP0.16
Rot. Bonds7

About 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate

2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate (PubChem CID 22289169) has the molecular formula C19H20O6-2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate.

Molecular Properties

Compound Name2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate
PubChem CID22289169
Molecular FormulaC19H20O6-2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OC1CCCC1)(C(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C19H22O6/c1-12-7-9-14(10-8-12)19(18(23)24,13(2)17(21)22)11-16(20)25-15-5-3-4-6-15/h7-10,15H,2-6,11H2,1H3,(H,21,22)(H,23,24)/p-2
InChIKeyCXXNJDWZAZFXKQ-UHFFFAOYSA-L
XLogP0.16
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.16
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-(4-methylphenyl)butanedioate?
The IUPAC name of 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate (CID 22289169) is 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate.
What is the SMILES notation for 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate?
The canonical SMILES for 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate is C=C(C(=O)[O-])C(CC(=O)OC1CCCC1)(C(=O)[O-])c1ccc(C)cc1.
What is the InChIKey of 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate?
The InChIKey is CXXNJDWZAZFXKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H22O6/c1-12-7-9-14(10-8-12)19(18(23)24,13(2)17(21)22)11-16(20)25-15-5-3-4-6-15/h7-10,15H,2-6,11H2,1H3,(H,21,22)(H,23,24)/p-2.
What are the key properties of 2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate?
2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate has a molecular weight of 344.36 g/mol, XLogP of 0.16, 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-(4-methylphenyl)butanedioate is sourced from PubChem (CID 22289169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).