2-ethyl-4-(oxiran-2-yl)but-2-enoic acid

C8H12O3 — CID 90914054

IUPAC2-ethyl-4-(oxiran-2-yl)but-2-enoic acid
SMILESCCC(=CCC1CO1)C(=O)O
InChIInChI=1S/C8H12O3/c1-2-6(8(9)10)3-4-7-5-11-7/h3,7H,2,4-5H2,1H3,(H,9,10)
InChIKeyKJNHXAQSUDGEAK-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.20
Rot. Bonds4

About 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid

2-ethyl-4-(oxiran-2-yl)but-2-enoic acid (PubChem CID 90914054) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(oxiran-2-yl)but-2-enoic acid
PubChem CID90914054
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-ethyl-4-(oxiran-2-yl)but-2-enoic acid
SMILESCCC(=CCC1CO1)C(=O)O
InChIInChI=1S/C8H12O3/c1-2-6(8(9)10)3-4-7-5-11-7/h3,7H,2,4-5H2,1H3,(H,9,10)
InChIKeyKJNHXAQSUDGEAK-UHFFFAOYSA-N
XLogP1.20
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175380633
2-benzyl-4-(oxiran-2-yl)but-2-enoic acid
CID 173462978
2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 158801899
4-(2,5-dimethylmorpholin-4-yl)-2-ethylbut-2-enoic acid
CID 77101642
2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid
CID 173084120
2-ethyl-4-[(1R,3R)-3-hydroxycyclohexyl]but-2-enoic acid
CID 69494108
2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173299957
2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid
CID 69494103
2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid
CID 54102741
phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
CID 173274711
(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
CID 88643510
5-bromo-2-ethylpent-2-enoic acid
CID 173418213

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid (CID 90914054) is 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid is CCC(=CCC1CO1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid?
The InChIKey is KJNHXAQSUDGEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-6(8(9)10)3-4-7-5-11-7/h3,7H,2,4-5H2,1H3,(H,9,10).
What are the key properties of 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid?
2-ethyl-4-(oxiran-2-yl)but-2-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(oxiran-2-yl)but-2-enoic acid is sourced from PubChem (CID 90914054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).