3-methyldodecane-3,4-diol

C13H28O2 — CID 103448703

IUPAC3-methyldodecane-3,4-diol
SMILESCCCCCCCCC(O)C(C)(O)CC
InChIInChI=1S/C13H28O2/c1-4-6-7-8-9-10-11-12(14)13(3,15)5-2/h12,14-15H,4-11H2,1-3H3
InChIKeyUGXNFVRXLQADIK-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.26
Rot. Bonds9

About 3-methyldodecane-3,4-diol

3-methyldodecane-3,4-diol (PubChem CID 103448703) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 3-methyldodecane-3,4-diol.

Molecular Properties

Compound Name3-methyldodecane-3,4-diol
PubChem CID103448703
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name3-methyldodecane-3,4-diol
SMILESCCCCCCCCC(O)C(C)(O)CC
InChIInChI=1S/C13H28O2/c1-4-6-7-8-9-10-11-12(14)13(3,15)5-2/h12,14-15H,4-11H2,1-3H3
InChIKeyUGXNFVRXLQADIK-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
3,3-diethyldecan-4-ol
CID 150278197
3-aminohenicosane-3,4-diol
CID 87769820
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
3-(aminomethyl)-3-methylundecan-4-ol
CID 79137732
8-pentylhexadecane-8,9-diol
CID 141007443
7-heptyltetradecane-6,7,8-triol
CID 57173572
10-heptylicosane-9,10,11-triol
CID 91021869
3-(dimethylamino)-3-methyltetradecan-4-ol
CID 79064165
(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105
(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470

Frequently Asked Questions

What is the IUPAC name of 3-methyldodecane-3,4-diol?
The IUPAC name of 3-methyldodecane-3,4-diol (CID 103448703) is 3-methyldodecane-3,4-diol.
What is the SMILES notation for 3-methyldodecane-3,4-diol?
The canonical SMILES for 3-methyldodecane-3,4-diol is CCCCCCCCC(O)C(C)(O)CC.
What is the InChIKey of 3-methyldodecane-3,4-diol?
The InChIKey is UGXNFVRXLQADIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-4-6-7-8-9-10-11-12(14)13(3,15)5-2/h12,14-15H,4-11H2,1-3H3.
What are the key properties of 3-methyldodecane-3,4-diol?
3-methyldodecane-3,4-diol has a molecular weight of 216.36 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldodecane-3,4-diol is sourced from PubChem (CID 103448703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).