2-chlorohenicosane-3,3-diol

C21H43ClO2 — CID 141136567

IUPAC2-chlorohenicosane-3,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)(O)C(C)Cl
InChIInChI=1S/C21H43ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,24)20(2)22/h20,23-24H,3-19H2,1-2H3
InChIKeyZOWKEUPYMAPZAN-UHFFFAOYSA-N
MW363.03 g/mol
LogP6.95
Rot. Bonds18

About 2-chlorohenicosane-3,3-diol

2-chlorohenicosane-3,3-diol (PubChem CID 141136567) has the molecular formula C21H43ClO2 and a molecular weight of 363.03 g/mol. Its IUPAC name is 2-chlorohenicosane-3,3-diol.

Molecular Properties

Compound Name2-chlorohenicosane-3,3-diol
PubChem CID141136567
Molecular FormulaC21H43ClO2
Molecular Weight363.03 g/mol
Exact Mass362.30
IUPAC Name2-chlorohenicosane-3,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)(O)C(C)Cl
InChIInChI=1S/C21H43ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,24)20(2)22/h20,23-24H,3-19H2,1-2H3
InChIKeyZOWKEUPYMAPZAN-UHFFFAOYSA-N
XLogP6.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.03
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chlorohenicosane-3,3-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

2-aminodecane-3,3-diol
CID 146523867
2,3-dimethyltridecan-3-ol
CID 14591139
3-decyltridecane-2,3-diol
CID 175905550
14-aminohexacosane-13,13-diol
CID 19607501
dodecane-1,1,1-triol
CID 22412604
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
triacontane-1,1,1-triol
CID 87376487
7-hexylhexadecan-7-ol
CID 141253911
docosane-10,10-diol
CID 20528880
tritriacontane-15,15,16,16-tetrol
CID 19863089
2,6-dichloro-6-methyldodecane
CID 175075248

Frequently Asked Questions

What is the IUPAC name of 2-chlorohenicosane-3,3-diol?
The IUPAC name of 2-chlorohenicosane-3,3-diol (CID 141136567) is 2-chlorohenicosane-3,3-diol.
What is the SMILES notation for 2-chlorohenicosane-3,3-diol?
The canonical SMILES for 2-chlorohenicosane-3,3-diol is CCCCCCCCCCCCCCCCCCC(O)(O)C(C)Cl.
What is the InChIKey of 2-chlorohenicosane-3,3-diol?
The InChIKey is ZOWKEUPYMAPZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,24)20(2)22/h20,23-24H,3-19H2,1-2H3.
What are the key properties of 2-chlorohenicosane-3,3-diol?
2-chlorohenicosane-3,3-diol has a molecular weight of 363.03 g/mol, XLogP of 6.95, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohenicosane-3,3-diol is sourced from PubChem (CID 141136567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).