4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid

C10H14O4 — CID 54213004

IUPAC4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
SMILESCCCC1(OC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C10H14O4/c1-2-5-10(6-7-10)14-9(13)4-3-8(11)12/h3-4H,2,5-7H2,1H3,(H,11,12)
InChIKeyPXFVEMGPVQDUSN-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.50
Rot. Bonds5

About 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid

4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid (PubChem CID 54213004) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
PubChem CID54213004
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
SMILESCCCC1(OC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C10H14O4/c1-2-5-10(6-7-10)14-9(13)4-3-8(11)12/h3-4H,2,5-7H2,1H3,(H,11,12)
InChIKeyPXFVEMGPVQDUSN-UHFFFAOYSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic 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

4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
CID 57098433
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 70275368
(E)-4-oxo-4-[1-(4-propylcyclohexyl)cyclopropyl]oxybut-2-enoic acid
CID 172565423
4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid
CID 87591637
[1-(2-ethoxyethyl)cyclopropyl] prop-2-enoate
CID 57237184
(E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid
CID 67502750
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid?
The IUPAC name of 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid (CID 54213004) is 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid?
The canonical SMILES for 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid is CCCC1(OC(=O)C=CC(=O)O)CC1.
What is the InChIKey of 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid?
The InChIKey is PXFVEMGPVQDUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-5-10(6-7-10)14-9(13)4-3-8(11)12/h3-4H,2,5-7H2,1H3,(H,11,12).
What are the key properties of 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid?
4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid is sourced from PubChem (CID 54213004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).