2,2-dimethylheptane-1,3-diol

C9H20O2 — CID 57266054

IUPAC2,2-dimethylheptane-1,3-diol
SMILESCCCCC(O)C(C)(C)CO
InChIInChI=1S/C9H20O2/c1-4-5-6-8(11)9(2,3)7-10/h8,10-11H,4-7H2,1-3H3
InChIKeyWZUOVPHIIKQITO-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.56
Rot. Bonds5

About 2,2-dimethylheptane-1,3-diol

2,2-dimethylheptane-1,3-diol (PubChem CID 57266054) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 2,2-dimethylheptane-1,3-diol.

Molecular Properties

Compound Name2,2-dimethylheptane-1,3-diol
PubChem CID57266054
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name2,2-dimethylheptane-1,3-diol
SMILESCCCCC(O)C(C)(C)CO
InChIInChI=1S/C9H20O2/c1-4-5-6-8(11)9(2,3)7-10/h8,10-11H,4-7H2,1-3H3
InChIKeyWZUOVPHIIKQITO-UHFFFAOYSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

boric acid;2,2-dimethylheptane-1,3-diol
CID 159719019
1-cyclohexyl-2,2-dimethylheptan-3-ol
CID 23080935
3-ethyl-3-methyloctane-2,4-diol
CID 57198922
5-ethyl-2,2-dimethylnonane-1,3,6-triol
CID 144714185
3-hydroxy-2,2-dimethylheptanamide
CID 91302287
2-methyl-2-methylsulfonylheptan-3-ol
CID 115783263
2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
3,3-dimethylhexane-1,2-diol
CID 54538112
2-octadecylhenicosane-1,2,3-triol
CID 19002635

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylheptane-1,3-diol?
The IUPAC name of 2,2-dimethylheptane-1,3-diol (CID 57266054) is 2,2-dimethylheptane-1,3-diol.
What is the SMILES notation for 2,2-dimethylheptane-1,3-diol?
The canonical SMILES for 2,2-dimethylheptane-1,3-diol is CCCCC(O)C(C)(C)CO.
What is the InChIKey of 2,2-dimethylheptane-1,3-diol?
The InChIKey is WZUOVPHIIKQITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-4-5-6-8(11)9(2,3)7-10/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethylheptane-1,3-diol?
2,2-dimethylheptane-1,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylheptane-1,3-diol is sourced from PubChem (CID 57266054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).