2-ethyl-4-methoxycarbonyloxypent-4-enoic acid

C9H14O5 — CID 87402979

IUPAC2-ethyl-4-methoxycarbonyloxypent-4-enoic acid
SMILESC=C(CC(CC)C(=O)O)OC(=O)OC
InChIInChI=1S/C9H14O5/c1-4-7(8(10)11)5-6(2)14-9(12)13-3/h7H,2,4-5H2,1,3H3,(H,10,11)
InChIKeyFWQLEBQDFLYNNP-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.78
Rot. Bonds5

About 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid

2-ethyl-4-methoxycarbonyloxypent-4-enoic acid (PubChem CID 87402979) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-methoxycarbonyloxypent-4-enoic acid
PubChem CID87402979
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-ethyl-4-methoxycarbonyloxypent-4-enoic acid
SMILESC=C(CC(CC)C(=O)O)OC(=O)OC
InChIInChI=1S/C9H14O5/c1-4-7(8(10)11)5-6(2)14-9(12)13-3/h7H,2,4-5H2,1,3H3,(H,10,11)
InChIKeyFWQLEBQDFLYNNP-UHFFFAOYSA-N
XLogP1.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-ethyl-4-methoxycarbonyloxypent-4-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

2-ethyl-4-oxohexanoic acid
CID 71436970
(2S)-2-ethylbutanedioic acid
CID 6997245
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
CID 87086045
CID 87086045
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
bis(4,4-difluorobut-1-en-2-yl) carbonate
CID 87132241
4-(diethylamino)-2-ethyl-4-oxobutanoic acid
CID 112515205
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid?
The IUPAC name of 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid (CID 87402979) is 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid.
What is the SMILES notation for 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid?
The canonical SMILES for 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid is C=C(CC(CC)C(=O)O)OC(=O)OC.
What is the InChIKey of 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid?
The InChIKey is FWQLEBQDFLYNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-7(8(10)11)5-6(2)14-9(12)13-3/h7H,2,4-5H2,1,3H3,(H,10,11).
What are the key properties of 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid?
2-ethyl-4-methoxycarbonyloxypent-4-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methoxycarbonyloxypent-4-enoic acid is sourced from PubChem (CID 87402979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).