4-methyldodecane-3,3-diol

C13H28O2 — CID 152575890

IUPAC4-methyldodecane-3,3-diol
SMILESCCCCCCCCC(C)C(O)(O)CC
InChIInChI=1S/C13H28O2/c1-4-6-7-8-9-10-11-12(3)13(14,15)5-2/h12,14-15H,4-11H2,1-3H3
InChIKeyYSLRTZAPIFOGGY-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.46
Rot. Bonds9

About 4-methyldodecane-3,3-diol

4-methyldodecane-3,3-diol (PubChem CID 152575890) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 4-methyldodecane-3,3-diol.

Molecular Properties

Compound Name4-methyldodecane-3,3-diol
PubChem CID152575890
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name4-methyldodecane-3,3-diol
SMILESCCCCCCCCC(C)C(O)(O)CC
InChIInChI=1S/C13H28O2/c1-4-6-7-8-9-10-11-12(3)13(14,15)5-2/h12,14-15H,4-11H2,1-3H3
InChIKeyYSLRTZAPIFOGGY-UHFFFAOYSA-N
XLogP3.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.46
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

3-ethyl-4-methyldodecan-3-ol
CID 173066950
2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol
CID 87279877
2-amino-3-methylheptadecan-2-ol
CID 88695872
4-ethylundecane-3,3-diol
CID 156789030
3-methyl-2-phosphanylpentadecan-2-ol;hydrochloride
CID 173417592
9-butyl-10-methyloctadecan-9-ol
CID 173066845
2,2,3-trimethylundecane
CID 21285055
3-ethyl-4-methylicosan-3-amine
CID 88992847
2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
CID 175092551
5,6-dimethyl-5-propyltridecane-4,4-diol
CID 175779679
2-aminosulfanyl-3-methylpentadecan-2-ol
CID 175094628
2,3,3,4-tetramethylnonadecane
CID 174953704

Frequently Asked Questions

What is the IUPAC name of 4-methyldodecane-3,3-diol?
The IUPAC name of 4-methyldodecane-3,3-diol (CID 152575890) is 4-methyldodecane-3,3-diol.
What is the SMILES notation for 4-methyldodecane-3,3-diol?
The canonical SMILES for 4-methyldodecane-3,3-diol is CCCCCCCCC(C)C(O)(O)CC.
What is the InChIKey of 4-methyldodecane-3,3-diol?
The InChIKey is YSLRTZAPIFOGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-4-6-7-8-9-10-11-12(3)13(14,15)5-2/h12,14-15H,4-11H2,1-3H3.
What are the key properties of 4-methyldodecane-3,3-diol?
4-methyldodecane-3,3-diol has a molecular weight of 216.36 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyldodecane-3,3-diol is sourced from PubChem (CID 152575890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).