5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid

C9H13ClO4 — CID 90742371

IUPAC5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
SMILESCC(=CCCOC(=O)CCCl)C(=O)O
InChIInChI=1S/C9H13ClO4/c1-7(9(12)13)3-2-6-14-8(11)4-5-10/h3H,2,4-6H2,1H3,(H,12,13)
InChIKeyRKZRAMGRXXWTDD-UHFFFAOYSA-N
MW220.65 g/mol
LogP1.58
Rot. Bonds6

About 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid

5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid (PubChem CID 90742371) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
PubChem CID90742371
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
SMILESCC(=CCCOC(=O)CCCl)C(=O)O
InChIInChI=1S/C9H13ClO4/c1-7(9(12)13)3-2-6-14-8(11)4-5-10/h3H,2,4-6H2,1H3,(H,12,13)
InChIKeyRKZRAMGRXXWTDD-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
(5-amino-4-methyl-5-oxopent-3-enyl) butanoate
CID 135363249
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654
2-methyl-5-prop-2-ynoxycarbonyloxypent-2-enoic acid
CID 173353143
2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid
CID 91283637
2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
CID 56997764
2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid
CID 91464497
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
5-butan-2-yloxy-2-methylpent-2-enoic acid
CID 57236242
2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid?
The IUPAC name of 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid (CID 90742371) is 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid?
The canonical SMILES for 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid is CC(=CCCOC(=O)CCCl)C(=O)O.
What is the InChIKey of 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid?
The InChIKey is RKZRAMGRXXWTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-7(9(12)13)3-2-6-14-8(11)4-5-10/h3H,2,4-6H2,1H3,(H,12,13).
What are the key properties of 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid?
5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid has a molecular weight of 220.65 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid is sourced from PubChem (CID 90742371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).