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

C9H13ClO4 — CID 87217025

IUPAC(E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
SMILESC/C(=C\CCOC(=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)/b7-3+
InChIKeyRKZRAMGRXXWTDD-XVNBXDOJSA-N
MW220.65 g/mol
LogP1.58
Rot. Bonds6

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

(E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid (PubChem CID 87217025) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is (E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
PubChem CID87217025
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name(E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
SMILESC/C(=C\CCOC(=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)/b7-3+
InChIKeyRKZRAMGRXXWTDD-XVNBXDOJSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid?
The IUPAC name of (E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid (CID 87217025) is (E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid is C/C(=C\CCOC(=O)CCCl)C(=O)O.
What is the InChIKey of (E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid?
The InChIKey is RKZRAMGRXXWTDD-XVNBXDOJSA-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)/b7-3+.
What are the key properties of (E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid?
(E)-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 (E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid is sourced from PubChem (CID 87217025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).