4-ethenoxybutanoate

C6H9O3- — CID 23167560

IUPAC4-ethenoxybutanoate
SMILESC=COCCCC(=O)[O-]
InChIInChI=1S/C6H10O3/c1-2-9-5-3-4-6(7)8/h2H,1,3-5H2,(H,7,8)/p-1
InChIKeyQGGMKWXOKZTWCQ-UHFFFAOYSA-M
MW129.13 g/mol
LogP-0.32
Rot. Bonds5

About 4-ethenoxybutanoate

4-ethenoxybutanoate (PubChem CID 23167560) has the molecular formula C6H9O3- and a molecular weight of 129.13 g/mol. Its IUPAC name is 4-ethenoxybutanoate.

Molecular Properties

Compound Name4-ethenoxybutanoate
PubChem CID23167560
Molecular FormulaC6H9O3-
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name4-ethenoxybutanoate
SMILESC=COCCCC(=O)[O-]
InChIInChI=1S/C6H10O3/c1-2-9-5-3-4-6(7)8/h2H,1,3-5H2,(H,7,8)/p-1
InChIKeyQGGMKWXOKZTWCQ-UHFFFAOYSA-M
XLogP-0.32
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethenoxy-2-methylhex-1-en-3-one
CID 59637756
methyl 5-ethenoxy-2-methylidenepentanoate
CID 23505086
lithium 2-ethenoxyacetate
CID 172773108
1,9-bis(ethenoxy)nonane
CID 21044784
1,16-bis(ethenoxy)hexadecane
CID 19877850
bis(6-ethenoxyhexyl) pentanedioate
CID 90256894
6-ethenoxy-N,N-dimethylhexanamide
CID 138746197
5-oxo-5-prop-2-enoxypentanoate
CID 22245436
calcium;decanedioate;prop-2-enoic acid
CID 157321777
cadmium(2+);pentanedioate
CID 19376914
bis(antimony(3+));tris(pentanedioate)
CID 19376891
magnesium hexanedioate
CID 24074

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxybutanoate?
The IUPAC name of 4-ethenoxybutanoate (CID 23167560) is 4-ethenoxybutanoate.
What is the SMILES notation for 4-ethenoxybutanoate?
The canonical SMILES for 4-ethenoxybutanoate is C=COCCCC(=O)[O-].
What is the InChIKey of 4-ethenoxybutanoate?
The InChIKey is QGGMKWXOKZTWCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3/c1-2-9-5-3-4-6(7)8/h2H,1,3-5H2,(H,7,8)/p-1.
What are the key properties of 4-ethenoxybutanoate?
4-ethenoxybutanoate has a molecular weight of 129.13 g/mol, XLogP of -0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxybutanoate is sourced from PubChem (CID 23167560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).