4-prop-2-enoyloxypentanoic acid

C8H12O4 — CID 87568780

IUPAC4-prop-2-enoyloxypentanoic acid
SMILESC=CC(=O)OC(C)CCC(=O)O
InChIInChI=1S/C8H12O4/c1-3-8(11)12-6(2)4-5-7(9)10/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyLEMKZGRFGVZCJW-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds5

About 4-prop-2-enoyloxypentanoic acid

4-prop-2-enoyloxypentanoic acid (PubChem CID 87568780) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-prop-2-enoyloxypentanoic acid.

Molecular Properties

Compound Name4-prop-2-enoyloxypentanoic acid
PubChem CID87568780
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-prop-2-enoyloxypentanoic acid
SMILESC=CC(=O)OC(C)CCC(=O)O
InChIInChI=1S/C8H12O4/c1-3-8(11)12-6(2)4-5-7(9)10/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyLEMKZGRFGVZCJW-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043
2-methylidene-5-prop-2-enoyloxyhexanoic acid
CID 87125113
hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
CID 157302822
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
5-methylhexan-2-yl prop-2-enoate
CID 151222941
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid
CID 141499372
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
4-acetyloxypentanoic acid
CID 14737198
(7-chloro-7-oxoheptan-2-yl) prop-2-enoate
CID 164897717
butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174749598
[(2R)-4-trimethoxysilylbutan-2-yl] prop-2-enoate
CID 141155203

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxypentanoic acid?
The IUPAC name of 4-prop-2-enoyloxypentanoic acid (CID 87568780) is 4-prop-2-enoyloxypentanoic acid.
What is the SMILES notation for 4-prop-2-enoyloxypentanoic acid?
The canonical SMILES for 4-prop-2-enoyloxypentanoic acid is C=CC(=O)OC(C)CCC(=O)O.
What is the InChIKey of 4-prop-2-enoyloxypentanoic acid?
The InChIKey is LEMKZGRFGVZCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-8(11)12-6(2)4-5-7(9)10/h3,6H,1,4-5H2,2H3,(H,9,10).
What are the key properties of 4-prop-2-enoyloxypentanoic acid?
4-prop-2-enoyloxypentanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxypentanoic acid is sourced from PubChem (CID 87568780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).