3-acetyloxypent-4-enoic acid

C7H10O4 — CID 72978320

IUPAC3-acetyloxypent-4-enoic acid
SMILESC=CC(CC(=O)O)OC(C)=O
InChIInChI=1S/C7H10O4/c1-3-6(4-7(9)10)11-5(2)8/h3,6H,1,4H2,2H3,(H,9,10)
InChIKeyBJLHARHHOUSBRF-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.58
Rot. Bonds4

About 3-acetyloxypent-4-enoic acid

3-acetyloxypent-4-enoic acid (PubChem CID 72978320) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-acetyloxypent-4-enoic acid.

Molecular Properties

Compound Name3-acetyloxypent-4-enoic acid
PubChem CID72978320
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-acetyloxypent-4-enoic acid
SMILESC=CC(CC(=O)O)OC(C)=O
InChIInChI=1S/C7H10O4/c1-3-6(4-7(9)10)11-5(2)8/h3,6H,1,4H2,2H3,(H,9,10)
InChIKeyBJLHARHHOUSBRF-UHFFFAOYSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.58
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

[(3R)-pent-1-en-3-yl] acetate
CID 92859949
1-chlorobut-3-en-2-yl acetate
CID 12671643
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
3-acetyloxypent-4-enyl acetate
CID 12815001
6-iodohex-1-en-3-yl acetate
CID 10858470
[(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate
CID 102255973
undec-1-en-3-yl acetate
CID 3023472
7-oxohept-1-en-3-yl acetate
CID 11052076
[(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate
CID 23421865
[(3S)-14-oxotetradec-1-en-3-yl] acetate
CID 102173042
[(2R)-but-3-en-2-yl] acetate
CID 11378468
acetic acid;1-cyanoprop-2-enyl acetate
CID 175153235

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypent-4-enoic acid?
The IUPAC name of 3-acetyloxypent-4-enoic acid (CID 72978320) is 3-acetyloxypent-4-enoic acid.
What is the SMILES notation for 3-acetyloxypent-4-enoic acid?
The canonical SMILES for 3-acetyloxypent-4-enoic acid is C=CC(CC(=O)O)OC(C)=O.
What is the InChIKey of 3-acetyloxypent-4-enoic acid?
The InChIKey is BJLHARHHOUSBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-6(4-7(9)10)11-5(2)8/h3,6H,1,4H2,2H3,(H,9,10).
What are the key properties of 3-acetyloxypent-4-enoic acid?
3-acetyloxypent-4-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypent-4-enoic acid is sourced from PubChem (CID 72978320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).