5,6-dimethyl-6-pentyloctadecane-5,7-diol

C25H52O2 — CID 57039341

IUPAC5,6-dimethyl-6-pentyloctadecane-5,7-diol
SMILESCCCCCCCCCCCC(O)C(C)(CCCCC)C(C)(O)CCCC
InChIInChI=1S/C25H52O2/c1-6-9-12-13-14-15-16-17-18-20-23(26)24(4,21-19-10-7-2)25(5,27)22-11-8-3/h23,26-27H,6-22H2,1-5H3
InChIKeyBYXQCEHMCLMUTC-UHFFFAOYSA-N
MW384.69 g/mol
LogP7.80
Rot. Bonds19

About 5,6-dimethyl-6-pentyloctadecane-5,7-diol

5,6-dimethyl-6-pentyloctadecane-5,7-diol (PubChem CID 57039341) has the molecular formula C25H52O2 and a molecular weight of 384.69 g/mol. Its IUPAC name is 5,6-dimethyl-6-pentyloctadecane-5,7-diol.

Molecular Properties

Compound Name5,6-dimethyl-6-pentyloctadecane-5,7-diol
PubChem CID57039341
Molecular FormulaC25H52O2
Molecular Weight384.69 g/mol
Exact Mass384.40
IUPAC Name5,6-dimethyl-6-pentyloctadecane-5,7-diol
SMILESCCCCCCCCCCCC(O)C(C)(CCCCC)C(C)(O)CCCC
InChIInChI=1S/C25H52O2/c1-6-9-12-13-14-15-16-17-18-20-23(26)24(4,21-19-10-7-2)25(5,27)22-11-8-3/h23,26-27H,6-22H2,1-5H3
InChIKeyBYXQCEHMCLMUTC-UHFFFAOYSA-N
XLogP7.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-6-pentyloctadecane-5,7-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

8-pentylhexadecane-8,9-diol
CID 141007443
7-heptyltetradecane-6,7,8-triol
CID 57173572
10-heptylicosane-9,10,11-triol
CID 91021869
2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol
CID 54205594
3-methyldodecane-3,4-diol
CID 103448703
2-octadecylhenicosane-1,2,3-triol
CID 19002635
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
4,4-dimethylhexadecan-3-ol
CID 168719984
octadecane-1,1,1,12-tetrol
CID 158364721
9-butyl-10-pentyloctadecan-9-ol
CID 90871150

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-6-pentyloctadecane-5,7-diol?
The IUPAC name of 5,6-dimethyl-6-pentyloctadecane-5,7-diol (CID 57039341) is 5,6-dimethyl-6-pentyloctadecane-5,7-diol.
What is the SMILES notation for 5,6-dimethyl-6-pentyloctadecane-5,7-diol?
The canonical SMILES for 5,6-dimethyl-6-pentyloctadecane-5,7-diol is CCCCCCCCCCCC(O)C(C)(CCCCC)C(C)(O)CCCC.
What is the InChIKey of 5,6-dimethyl-6-pentyloctadecane-5,7-diol?
The InChIKey is BYXQCEHMCLMUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2/c1-6-9-12-13-14-15-16-17-18-20-23(26)24(4,21-19-10-7-2)25(5,27)22-11-8-3/h23,26-27H,6-22H2,1-5H3.
What are the key properties of 5,6-dimethyl-6-pentyloctadecane-5,7-diol?
5,6-dimethyl-6-pentyloctadecane-5,7-diol has a molecular weight of 384.69 g/mol, XLogP of 7.80, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-6-pentyloctadecane-5,7-diol is sourced from PubChem (CID 57039341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).