2,2-dimethylhenicosane-3,3-diol

C23H48O2 — CID 141289223

IUPAC2,2-dimethylhenicosane-3,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)(O)C(C)(C)C
InChIInChI=1S/C23H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24,25)22(2,3)4/h24-25H,5-21H2,1-4H3
InChIKeyJTHKUPTVNLAYLI-UHFFFAOYSA-N
MW356.64 g/mol
LogP7.36
Rot. Bonds17

About 2,2-dimethylhenicosane-3,3-diol

2,2-dimethylhenicosane-3,3-diol (PubChem CID 141289223) has the molecular formula C23H48O2 and a molecular weight of 356.64 g/mol. Its IUPAC name is 2,2-dimethylhenicosane-3,3-diol.

Molecular Properties

Compound Name2,2-dimethylhenicosane-3,3-diol
PubChem CID141289223
Molecular FormulaC23H48O2
Molecular Weight356.64 g/mol
Exact Mass356.37
IUPAC Name2,2-dimethylhenicosane-3,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)(O)C(C)(C)C
InChIInChI=1S/C23H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24,25)22(2,3)4/h24-25H,5-21H2,1-4H3
InChIKeyJTHKUPTVNLAYLI-UHFFFAOYSA-N
XLogP7.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tritriacontane-15,15,16,16-tetrol
CID 19863089
2,2,3-trimethylheptadecane-3,4,4-triol
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decane-2,2,3,3-tetrol
CID 174911337
9-methyl-9-octylicosane-10,10-diol
CID 141445276
13-methylheptacosan-13-ol
CID 87343529
2-methyldodecan-2-ol
CID 547702
1-phosphanyloctane-1,1,2,2-tetrol;hydrobromide
CID 173367019
decane-1,1,1,2,2,3,3,4,4-nonol
CID 141107070
2-(dimethylamino)heptadecan-2-ol
CID 57269512
docosane-10,10-diol
CID 20528880
dodecane-1,1,1-triol
CID 22412604
triacontane-1,1,1-triol
CID 87376487

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhenicosane-3,3-diol?
The IUPAC name of 2,2-dimethylhenicosane-3,3-diol (CID 141289223) is 2,2-dimethylhenicosane-3,3-diol.
What is the SMILES notation for 2,2-dimethylhenicosane-3,3-diol?
The canonical SMILES for 2,2-dimethylhenicosane-3,3-diol is CCCCCCCCCCCCCCCCCCC(O)(O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhenicosane-3,3-diol?
The InChIKey is JTHKUPTVNLAYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24,25)22(2,3)4/h24-25H,5-21H2,1-4H3.
What are the key properties of 2,2-dimethylhenicosane-3,3-diol?
2,2-dimethylhenicosane-3,3-diol has a molecular weight of 356.64 g/mol, XLogP of 7.36, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhenicosane-3,3-diol is sourced from PubChem (CID 141289223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).