3-acetyloxy-3-chloroprop-2-enoic acid

C5H5ClO4 — CID 175140470

IUPAC3-acetyloxy-3-chloroprop-2-enoic acid
SMILESCC(=O)OC(Cl)=CC(=O)O
InChIInChI=1S/C5H5ClO4/c1-3(7)10-4(6)2-5(8)9/h2H,1H3,(H,8,9)
InChIKeyYYFAEGLQKRALFC-UHFFFAOYSA-N
MW164.54 g/mol
LogP0.71
Rot. Bonds2

About 3-acetyloxy-3-chloroprop-2-enoic acid

3-acetyloxy-3-chloroprop-2-enoic acid (PubChem CID 175140470) has the molecular formula C5H5ClO4 and a molecular weight of 164.54 g/mol. Its IUPAC name is 3-acetyloxy-3-chloroprop-2-enoic acid.

Molecular Properties

Compound Name3-acetyloxy-3-chloroprop-2-enoic acid
PubChem CID175140470
Molecular FormulaC5H5ClO4
Molecular Weight164.54 g/mol
Exact Mass163.99
IUPAC Name3-acetyloxy-3-chloroprop-2-enoic acid
SMILESCC(=O)OC(Cl)=CC(=O)O
InChIInChI=1S/C5H5ClO4/c1-3(7)10-4(6)2-5(8)9/h2H,1H3,(H,8,9)
InChIKeyYYFAEGLQKRALFC-UHFFFAOYSA-N
XLogP0.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.54
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251
[(Z)-1-chloro-2-phenylethenyl] acetate
CID 101229126
5-acetyloxy-3-chloropenta-2,4-dienoic acid
CID 175397469
[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate
CID 42612904
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
methyl (Z)-3-acetyloxybut-2-enoate
CID 6437326
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
azane;3-methylbut-2-enoic acid
CID 21422194
(E)-3-methylpent-2-enoic acid
CID 5473433
dicalcium;acetyl acetate;hydride
CID 174404063

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-3-chloroprop-2-enoic acid?
The IUPAC name of 3-acetyloxy-3-chloroprop-2-enoic acid (CID 175140470) is 3-acetyloxy-3-chloroprop-2-enoic acid.
What is the SMILES notation for 3-acetyloxy-3-chloroprop-2-enoic acid?
The canonical SMILES for 3-acetyloxy-3-chloroprop-2-enoic acid is CC(=O)OC(Cl)=CC(=O)O.
What is the InChIKey of 3-acetyloxy-3-chloroprop-2-enoic acid?
The InChIKey is YYFAEGLQKRALFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO4/c1-3(7)10-4(6)2-5(8)9/h2H,1H3,(H,8,9).
What are the key properties of 3-acetyloxy-3-chloroprop-2-enoic acid?
3-acetyloxy-3-chloroprop-2-enoic acid has a molecular weight of 164.54 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-3-chloroprop-2-enoic acid is sourced from PubChem (CID 175140470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).