(3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid

C13H17ClO7 — CID 88764683

IUPAC(3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid
SMILESC=C(CC=CC(=O)O)C(=O)O.C=CC(=O)OCC(O)CCl
InChIInChI=1S/C7H8O4.C6H9ClO3/c1-5(7(10)11)3-2-4-6(8)9;1-2-6(9)10-4-5(8)3-7/h2,4H,1,3H2,(H,8,9)(H,10,11);2,5,8H,1,3-4H2
InChIKeyTYFASRAURUSLIX-UHFFFAOYSA-N
MW320.73 g/mol
LogP0.97
Rot. Bonds8

About (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid

(3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid (PubChem CID 88764683) has the molecular formula C13H17ClO7 and a molecular weight of 320.73 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid
PubChem CID88764683
Molecular FormulaC13H17ClO7
Molecular Weight320.73 g/mol
Exact Mass320.07
IUPAC Name(3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid
SMILESC=C(CC=CC(=O)O)C(=O)O.C=CC(=O)OCC(O)CCl
InChIInChI=1S/C7H8O4.C6H9ClO3/c1-5(7(10)11)3-2-4-6(8)9;1-2-6(9)10-4-5(8)3-7/h2,4H,1,3H2,(H,8,9)(H,10,11);2,5,8H,1,3-4H2
InChIKeyTYFASRAURUSLIX-UHFFFAOYSA-N
XLogP0.97
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid?
The IUPAC name of (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid (CID 88764683) is (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid.
What is the SMILES notation for (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid?
The canonical SMILES for (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid is C=C(CC=CC(=O)O)C(=O)O.C=CC(=O)OCC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid?
The InChIKey is TYFASRAURUSLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4.C6H9ClO3/c1-5(7(10)11)3-2-4-6(8)9;1-2-6(9)10-4-5(8)3-7/h2,4H,1,3H2,(H,8,9)(H,10,11);2,5,8H,1,3-4H2.
What are the key properties of (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid?
(3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid has a molecular weight of 320.73 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl) prop-2-enoate;5-methylidenehex-2-enedioic acid is sourced from PubChem (CID 88764683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).