5-butanoyloxypent-2-enoic acid

C9H14O4 — CID 162252615

IUPAC5-butanoyloxypent-2-enoic acid
SMILESCCCC(=O)OCCC=CC(=O)O
InChIInChI=1S/C9H14O4/c1-2-5-9(12)13-7-4-3-6-8(10)11/h3,6H,2,4-5,7H2,1H3,(H,10,11)
InChIKeyGNHYKDRBZYVUDO-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.36
Rot. Bonds6

About 5-butanoyloxypent-2-enoic acid

5-butanoyloxypent-2-enoic acid (PubChem CID 162252615) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-butanoyloxypent-2-enoic acid.

Molecular Properties

Compound Name5-butanoyloxypent-2-enoic acid
PubChem CID162252615
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-butanoyloxypent-2-enoic acid
SMILESCCCC(=O)OCCC=CC(=O)O
InChIInChI=1S/C9H14O4/c1-2-5-9(12)13-7-4-3-6-8(10)11/h3,6H,2,4-5,7H2,1H3,(H,10,11)
InChIKeyGNHYKDRBZYVUDO-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-butanoyloxyhex-2-enoic acid
CID 158638113
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
[(Z)-non-3-enyl] butanoate
CID 175318305
nona-3,6-dienyl butanoate
CID 175586179
(E)-5-acetyloxypent-2-enoic acid
CID 19026157
(E)-hex-2-enoic acid
CID 5282707
2-butanoyloxyethyl pent-2-enoate
CID 173000504
(E)-5-oxo-5-propoxypent-2-enoic acid
CID 101278075
[(E)-hept-3-enyl] pentacosanoate
CID 102118785
2-butanoyloxyethyl butanoate;methane
CID 161018761
docosakis(hex-2-enoic acid);phosphane
CID 174896095
2-carboxyoxyethyl butanoate
CID 140975603

Frequently Asked Questions

What is the IUPAC name of 5-butanoyloxypent-2-enoic acid?
The IUPAC name of 5-butanoyloxypent-2-enoic acid (CID 162252615) is 5-butanoyloxypent-2-enoic acid.
What is the SMILES notation for 5-butanoyloxypent-2-enoic acid?
The canonical SMILES for 5-butanoyloxypent-2-enoic acid is CCCC(=O)OCCC=CC(=O)O.
What is the InChIKey of 5-butanoyloxypent-2-enoic acid?
The InChIKey is GNHYKDRBZYVUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-5-9(12)13-7-4-3-6-8(10)11/h3,6H,2,4-5,7H2,1H3,(H,10,11).
What are the key properties of 5-butanoyloxypent-2-enoic acid?
5-butanoyloxypent-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyloxypent-2-enoic acid is sourced from PubChem (CID 162252615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).