5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid

C9H13ClO4 — CID 173221396

IUPAC5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
SMILESCC(=CCCOC(=O)C(C)Cl)C(=O)O
InChIInChI=1S/C9H13ClO4/c1-6(8(11)12)4-3-5-14-9(13)7(2)10/h4,7H,3,5H2,1-2H3,(H,11,12)
InChIKeyLJUXSBWFMYBANH-UHFFFAOYSA-N
MW220.65 g/mol
LogP1.58
Rot. Bonds5

About 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid

5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid (PubChem CID 173221396) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
PubChem CID173221396
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
SMILESCC(=CCCOC(=O)C(C)Cl)C(=O)O
InChIInChI=1S/C9H13ClO4/c1-6(8(11)12)4-3-5-14-9(13)7(2)10/h4,7H,3,5H2,1-2H3,(H,11,12)
InChIKeyLJUXSBWFMYBANH-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 90742371
5-butan-2-yloxy-2-methylpent-2-enoic acid
CID 57236242
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
2-methyl-5-prop-2-ynoxycarbonyloxypent-2-enoic acid
CID 173353143
propyl (2S)-2-chloropropanoate
CID 40565872
2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 54081309
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
CID 174542655

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid?
The IUPAC name of 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid (CID 173221396) is 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid?
The canonical SMILES for 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid is CC(=CCCOC(=O)C(C)Cl)C(=O)O.
What is the InChIKey of 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid?
The InChIKey is LJUXSBWFMYBANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-6(8(11)12)4-3-5-14-9(13)7(2)10/h4,7H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid?
5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid has a molecular weight of 220.65 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid is sourced from PubChem (CID 173221396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).