6-chloro-3-hydroxy-2-methylhex-2-enoic acid

C7H11ClO3 — CID 154493501

IUPAC6-chloro-3-hydroxy-2-methylhex-2-enoic acid
SMILESCC(C(=O)O)=C(O)CCCCl
InChIInChI=1S/C7H11ClO3/c1-5(7(10)11)6(9)3-2-4-8/h9H,2-4H2,1H3,(H,10,11)
InChIKeyMNKLWTKTLNDRQC-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.92
Rot. Bonds4

About 6-chloro-3-hydroxy-2-methylhex-2-enoic acid

6-chloro-3-hydroxy-2-methylhex-2-enoic acid (PubChem CID 154493501) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 6-chloro-3-hydroxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-chloro-3-hydroxy-2-methylhex-2-enoic acid
PubChem CID154493501
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name6-chloro-3-hydroxy-2-methylhex-2-enoic acid
SMILESCC(C(=O)O)=C(O)CCCCl
InChIInChI=1S/C7H11ClO3/c1-5(7(10)11)6(9)3-2-4-8/h9H,2-4H2,1H3,(H,10,11)
InChIKeyMNKLWTKTLNDRQC-UHFFFAOYSA-N
XLogP1.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-chloro-3-hydroxy-2-methylhex-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-2-methylidenepentanoic acid
CID 10953677
(Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid
CID 88617074
(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 140576273
(Z)-3-hydroxy-2-methylpent-2-enoic acid
CID 54723560
4-chlorobutanoic acid chloride
CID 53421306
CID 101056745
CID 101056745
acetic acid;1-chlorobutane
CID 88522139
sodium;4-chlorobutanoic acid;hydride
CID 174361289
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
12-chlorododecan-2-one
CID 162396741
(6-chloro-3-methylhex-2-en-2-yl)silane
CID 173021512

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hydroxy-2-methylhex-2-enoic acid?
The IUPAC name of 6-chloro-3-hydroxy-2-methylhex-2-enoic acid (CID 154493501) is 6-chloro-3-hydroxy-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-chloro-3-hydroxy-2-methylhex-2-enoic acid?
The canonical SMILES for 6-chloro-3-hydroxy-2-methylhex-2-enoic acid is CC(C(=O)O)=C(O)CCCCl.
What is the InChIKey of 6-chloro-3-hydroxy-2-methylhex-2-enoic acid?
The InChIKey is MNKLWTKTLNDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-5(7(10)11)6(9)3-2-4-8/h9H,2-4H2,1H3,(H,10,11).
What are the key properties of 6-chloro-3-hydroxy-2-methylhex-2-enoic acid?
6-chloro-3-hydroxy-2-methylhex-2-enoic acid has a molecular weight of 178.61 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hydroxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 154493501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).