2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol

C8H15ClO5 — CID 87325012

IUPAC2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol
SMILESC=C(Cl)C(=O)O.OCCC(CO)CO
InChIInChI=1S/C5H12O3.C3H3ClO2/c6-2-1-5(3-7)4-8;1-2(4)3(5)6/h5-8H,1-4H2;1H2,(H,5,6)
InChIKeyFMQMKPPKWSVTFW-UHFFFAOYSA-N
MW226.66 g/mol
LogP-0.21
Rot. Bonds5

About 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol

2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol (PubChem CID 87325012) has the molecular formula C8H15ClO5 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol
PubChem CID87325012
Molecular FormulaC8H15ClO5
Molecular Weight226.66 g/mol
Exact Mass226.06
IUPAC Name2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol
SMILESC=C(Cl)C(=O)O.OCCC(CO)CO
InChIInChI=1S/C5H12O3.C3H3ClO2/c6-2-1-5(3-7)4-8;1-2(4)3(5)6/h5-8H,1-4H2;1H2,(H,5,6)
InChIKeyFMQMKPPKWSVTFW-UHFFFAOYSA-N
XLogP-0.21
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol?
The IUPAC name of 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol (CID 87325012) is 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol.
What is the SMILES notation for 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol?
The canonical SMILES for 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol is C=C(Cl)C(=O)O.OCCC(CO)CO.
What is the InChIKey of 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol?
The InChIKey is FMQMKPPKWSVTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.C3H3ClO2/c6-2-1-5(3-7)4-8;1-2(4)3(5)6/h5-8H,1-4H2;1H2,(H,5,6).
What are the key properties of 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol?
2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol has a molecular weight of 226.66 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol is sourced from PubChem (CID 87325012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).