4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid

C12H16O5 — CID 87591637

IUPAC4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OC1(CCOC)CC1
InChIInChI=1S/C12H16O5/c1-9(3-4-10(13)14)11(15)17-12(5-6-12)7-8-16-2/h3-4H,1,5-8H2,2H3,(H,13,14)
InChIKeyGLSQQSQKVRIQOX-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.30
Rot. Bonds7

About 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid

4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid (PubChem CID 87591637) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid
PubChem CID87591637
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OC1(CCOC)CC1
InChIInChI=1S/C12H16O5/c1-9(3-4-10(13)14)11(15)17-12(5-6-12)7-8-16-2/h3-4H,1,5-8H2,2H3,(H,13,14)
InChIKeyGLSQQSQKVRIQOX-UHFFFAOYSA-N
XLogP1.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic 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-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
CID 54213004
4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
CID 87600976
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
[1-(2-ethoxyethyl)cyclopropyl] prop-2-enoate
CID 57237184
4-hexoxycarbonylpenta-2,4-dienoic acid
CID 54259097
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
CID 66023970
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(1-ethylcyclopentyl) 2-methylidenebut-3-enoate
CID 148827736
(Z)-but-2-enedioic acid;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol
CID 88505451

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid?
The IUPAC name of 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid (CID 87591637) is 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid.
What is the SMILES notation for 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid?
The canonical SMILES for 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid is C=C(C=CC(=O)O)C(=O)OC1(CCOC)CC1.
What is the InChIKey of 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid?
The InChIKey is GLSQQSQKVRIQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-9(3-4-10(13)14)11(15)17-12(5-6-12)7-8-16-2/h3-4H,1,5-8H2,2H3,(H,13,14).
What are the key properties of 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid?
4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid is sourced from PubChem (CID 87591637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).