2-ethoxybut-3-enoate

C6H9O3- — CID 22378460

IUPAC2-ethoxybut-3-enoate
SMILESC=CC(OCC)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-3-5(6(7)8)9-4-2/h3,5H,1,4H2,2H3,(H,7,8)/p-1
InChIKeyKKYNVOCBUJLFPB-UHFFFAOYSA-M
MW129.13 g/mol
LogP-0.67
Rot. Bonds4

About 2-ethoxybut-3-enoate

2-ethoxybut-3-enoate (PubChem CID 22378460) has the molecular formula C6H9O3- and a molecular weight of 129.13 g/mol. Its IUPAC name is 2-ethoxybut-3-enoate.

Molecular Properties

Compound Name2-ethoxybut-3-enoate
PubChem CID22378460
Molecular FormulaC6H9O3-
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name2-ethoxybut-3-enoate
SMILESC=CC(OCC)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-3-5(6(7)8)9-4-2/h3,5H,1,4H2,2H3,(H,7,8)/p-1
InChIKeyKKYNVOCBUJLFPB-UHFFFAOYSA-M
XLogP-0.67
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.13
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethoxyacetate
CID 22600241
potassium 2,2-diethoxyacetate
CID 87278402
sodium 2-ethoxypropanoate
CID 141029681
2-ethoxybutanoate
CID 21321797
3,3-diethoxyprop-1-ene;prop-2-enoic acid
CID 158513220
2-ethoxy-3-methylbutanoate
CID 23183641
sodium 2-ethenylbut-3-enoate
CID 23676567
magnesium 2-[carboxylato(ethoxy)methoxy]-3-hydroxypropanoate
CID 158356725
1,1-diethoxyethane;ethenyl acetate
CID 88506327
1-ethoxyprop-2-enyl(ethyl)carbamic acid
CID 87887808
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
carboxy hydrogen carbonate;3-methylpent-1-ene
CID 175053878

Frequently Asked Questions

What is the IUPAC name of 2-ethoxybut-3-enoate?
The IUPAC name of 2-ethoxybut-3-enoate (CID 22378460) is 2-ethoxybut-3-enoate.
What is the SMILES notation for 2-ethoxybut-3-enoate?
The canonical SMILES for 2-ethoxybut-3-enoate is C=CC(OCC)C(=O)[O-].
What is the InChIKey of 2-ethoxybut-3-enoate?
The InChIKey is KKYNVOCBUJLFPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3/c1-3-5(6(7)8)9-4-2/h3,5H,1,4H2,2H3,(H,7,8)/p-1.
What are the key properties of 2-ethoxybut-3-enoate?
2-ethoxybut-3-enoate has a molecular weight of 129.13 g/mol, XLogP of -0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybut-3-enoate is sourced from PubChem (CID 22378460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).