2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid

C15H22O7 — CID 22289132

IUPAC2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCOC)(CC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C15H22O7/c1-10(13(17)18)15(14(19)20,7-8-21-2)9-12(16)22-11-5-3-4-6-11/h11H,1,3-9H2,2H3,(H,17,18)(H,19,20)
InChIKeyKZWITOVUKLYFND-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.61
Rot. Bonds9

About 2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid

2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid (PubChem CID 22289132) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
PubChem CID22289132
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCOC)(CC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C15H22O7/c1-10(13(17)18)15(14(19)20,7-8-21-2)9-12(16)22-11-5-3-4-6-11/h11H,1,3-9H2,2H3,(H,17,18)(H,19,20)
InChIKeyKZWITOVUKLYFND-UHFFFAOYSA-N
XLogP1.61
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid (CID 22289132) is 2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCOC)(CC(=O)OC1CCCC1)C(=O)O.
What is the InChIKey of 2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid?
The InChIKey is KZWITOVUKLYFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-10(13(17)18)15(14(19)20,7-8-21-2)9-12(16)22-11-5-3-4-6-11/h11H,1,3-9H2,2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid?
2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid has a molecular weight of 314.33 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).