2-(4-chlorophenyl)-4-ethylhexane-2,4-diol

C14H21ClO2 — CID 30496

IUPAC2-(4-chlorophenyl)-4-ethylhexane-2,4-diol
SMILESCCC(O)(CC)CC(C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3
InChIKeyOGGGMEBJFMVQHK-UHFFFAOYSA-N
MW256.77 g/mol
LogP3.49
Rot. Bonds5

About 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol

2-(4-chlorophenyl)-4-ethylhexane-2,4-diol (PubChem CID 30496) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethylhexane-2,4-diol
PubChem CID30496
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name2-(4-chlorophenyl)-4-ethylhexane-2,4-diol
SMILESCCC(O)(CC)CC(C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3
InChIKeyOGGGMEBJFMVQHK-UHFFFAOYSA-N
XLogP3.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

Dicofol
CID 8268
1,1-Bis(4-chlorophenyl)ethanol
CID 6624
Phenaglycodol
CID 6617
Fenpentadiol
CID 85896
Tris(4-chlorophenyl)methanol
CID 76379
4,4'-Dichlorobenzhydrol
CID 7033
4-Chlorobenzhydrol
CID 8401
Benzenemethanol, 4-chloro-alpha-methyl-
CID 18825
Proclonol
CID 26450
2-Phenyl-pentan-2-ol
CID 138214
3-Phenylpentan-3-ol
CID 238511
4-Chloro-alpha,alpha-dicyclopropylbenzenemethanol
CID 44096

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol?
The IUPAC name of 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol (CID 30496) is 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol is CCC(O)(CC)CC(C)(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol?
The InChIKey is OGGGMEBJFMVQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol?
2-(4-chlorophenyl)-4-ethylhexane-2,4-diol has a molecular weight of 256.77 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethylhexane-2,4-diol is sourced from PubChem (CID 30496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).