prop-2-enyl 4-hydroxybutanoate

C7H12O3 — CID 11367059

IUPACprop-2-enyl 4-hydroxybutanoate
SMILESC=CCOC(=O)CCCO
InChIInChI=1S/C7H12O3/c1-2-6-10-7(9)4-3-5-8/h2,8H,1,3-6H2
InChIKeyNXCZBFQSQOVERR-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.49
Rot. Bonds5

About prop-2-enyl 4-hydroxybutanoate

prop-2-enyl 4-hydroxybutanoate (PubChem CID 11367059) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is prop-2-enyl 4-hydroxybutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-hydroxybutanoate
PubChem CID11367059
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameprop-2-enyl 4-hydroxybutanoate
SMILESC=CCOC(=O)CCCO
InChIInChI=1S/C7H12O3/c1-2-6-10-7(9)4-3-5-8/h2,8H,1,3-6H2
InChIKeyNXCZBFQSQOVERR-UHFFFAOYSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
5-oxo-5-prop-2-enoxypentanoate
CID 22245436
bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate
CID 173434680
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
prop-2-enyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate
CID 88876740
prop-2-enyl 3-[2-(2-hydroxyethoxy)ethoxy]propanoate
CID 174869989
prop-2-enyl 3-tris(3-oxo-3-prop-2-enoxypropyl)stannylpropanoate
CID 23330193
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
(2S)-2-amino-6-oxo-6-prop-2-enoxyhexanoic acid
CID 71377128

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-hydroxybutanoate?
The IUPAC name of prop-2-enyl 4-hydroxybutanoate (CID 11367059) is prop-2-enyl 4-hydroxybutanoate.
What is the SMILES notation for prop-2-enyl 4-hydroxybutanoate?
The canonical SMILES for prop-2-enyl 4-hydroxybutanoate is C=CCOC(=O)CCCO.
What is the InChIKey of prop-2-enyl 4-hydroxybutanoate?
The InChIKey is NXCZBFQSQOVERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-6-10-7(9)4-3-5-8/h2,8H,1,3-6H2.
What are the key properties of prop-2-enyl 4-hydroxybutanoate?
prop-2-enyl 4-hydroxybutanoate has a molecular weight of 144.17 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-hydroxybutanoate is sourced from PubChem (CID 11367059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).