3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid

C7H9ClO4 — CID 174387747

IUPAC3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC(CCl)C(=O)O
InChIInChI=1S/C7H9ClO4/c1-4(2)7(11)12-5(3-8)6(9)10/h5H,1,3H2,2H3,(H,9,10)
InChIKeyJTSCFCMVQSJTRS-UHFFFAOYSA-N
MW192.60 g/mol
LogP0.80
Rot. Bonds4

About 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid

3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid (PubChem CID 174387747) has the molecular formula C7H9ClO4 and a molecular weight of 192.60 g/mol. Its IUPAC name is 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid
PubChem CID174387747
Molecular FormulaC7H9ClO4
Molecular Weight192.60 g/mol
Exact Mass192.02
IUPAC Name3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC(CCl)C(=O)O
InChIInChI=1S/C7H9ClO4/c1-4(2)7(11)12-5(3-8)6(9)10/h5H,1,3H2,2H3,(H,9,10)
InChIKeyJTSCFCMVQSJTRS-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid
CID 174633103
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
2-(2-methylprop-2-enoyloxy)-3-pyrrolidin-1-ylpropanoic acid
CID 174585255
dilithium;2-(2-methylprop-2-enoyloxy)butanedioate
CID 122611626
methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597
propan-2-yl 2-methylprop-2-enoate
CID 146421311
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
methyl 2-(2-methylprop-2-enoyloxy)butanoate
CID 88580256
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2-methylidene-3,5-bis(2-methylprop-2-enoyloxy)pentanoic acid
CID 174764776
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid?
The IUPAC name of 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid (CID 174387747) is 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid.
What is the SMILES notation for 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid?
The canonical SMILES for 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid is C=C(C)C(=O)OC(CCl)C(=O)O.
What is the InChIKey of 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid?
The InChIKey is JTSCFCMVQSJTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO4/c1-4(2)7(11)12-5(3-8)6(9)10/h5H,1,3H2,2H3,(H,9,10).
What are the key properties of 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid?
3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid has a molecular weight of 192.60 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid is sourced from PubChem (CID 174387747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).