2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid

C11H14O5 — CID 75037337

IUPAC2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid
SMILESCCCCCC1C(=O)OC(=CC(=O)O)C1=O
InChIInChI=1S/C11H14O5/c1-2-3-4-5-7-10(14)8(6-9(12)13)16-11(7)15/h6-7H,2-5H2,1H3,(H,12,13)
InChIKeyNUAMJJPOAAYGOH-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.28
Rot. Bonds5

About 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid

2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid (PubChem CID 75037337) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid
PubChem CID75037337
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid
SMILESCCCCCC1C(=O)OC(=CC(=O)O)C1=O
InChIInChI=1S/C11H14O5/c1-2-3-4-5-7-10(14)8(6-9(12)13)16-11(7)15/h6-7H,2-5H2,1H3,(H,12,13)
InChIKeyNUAMJJPOAAYGOH-UHFFFAOYSA-N
XLogP1.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nonyloxetane-2,4-dione
CID 87532887
3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
3-hexyl-4-methylideneoxolane-2,5-dione
CID 156581153
4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
CID 177414452
(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one
CID 177463152
methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
CID 176754922
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
4-heptyl-1,3-oxazolidine-2,5-dione
CID 102249134

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid?
The IUPAC name of 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid (CID 75037337) is 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid.
What is the SMILES notation for 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid?
The canonical SMILES for 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid is CCCCCC1C(=O)OC(=CC(=O)O)C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid?
The InChIKey is NUAMJJPOAAYGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-3-4-5-7-10(14)8(6-9(12)13)16-11(7)15/h6-7H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid?
2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid has a molecular weight of 226.23 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-pentyloxolan-2-ylidene)acetic acid is sourced from PubChem (CID 75037337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).