5-ethyl-2,2-dimethylnonane-1,3,6-triol

C13H28O3 — CID 144714185

IUPAC5-ethyl-2,2-dimethylnonane-1,3,6-triol
SMILESCCCC(O)C(CC)CC(O)C(C)(C)CO
InChIInChI=1S/C13H28O3/c1-5-7-11(15)10(6-2)8-12(16)13(3,4)9-14/h10-12,14-16H,5-9H2,1-4H3
InChIKeyPYESLRJJCXMRCJ-UHFFFAOYSA-N
MW232.36 g/mol
LogP1.94
Rot. Bonds8

About 5-ethyl-2,2-dimethylnonane-1,3,6-triol

5-ethyl-2,2-dimethylnonane-1,3,6-triol (PubChem CID 144714185) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 5-ethyl-2,2-dimethylnonane-1,3,6-triol.

Molecular Properties

Compound Name5-ethyl-2,2-dimethylnonane-1,3,6-triol
PubChem CID144714185
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name5-ethyl-2,2-dimethylnonane-1,3,6-triol
SMILESCCCC(O)C(CC)CC(O)C(C)(C)CO
InChIInChI=1S/C13H28O3/c1-5-7-11(15)10(6-2)8-12(16)13(3,4)9-14/h10-12,14-16H,5-9H2,1-4H3
InChIKeyPYESLRJJCXMRCJ-UHFFFAOYSA-N
XLogP1.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylheptane-1,3-diol
CID 57266054
ethane-1,2-diol;2-ethylhexane-1,3-diol;propane
CID 174469450
2,3-dimethylhexane-2,4-diol;2-ethylhexane-1,3-diol
CID 175336862
2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol
CID 174808442
3-(aminomethyl)heptan-4-ol
CID 54499673
boric acid;2,2-dimethylheptane-1,3-diol
CID 159719019
3-(methoxymethyl)heptan-4-ol
CID 83051551
4-ethylhexane-1,3-diol
CID 57229845
2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol
CID 161019613
5-butylnonan-4-ol
CID 173066814
2-butylhexane-1,3-diol
CID 18522832
octane-4,5-diol;hydrate
CID 141056272

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,2-dimethylnonane-1,3,6-triol?
The IUPAC name of 5-ethyl-2,2-dimethylnonane-1,3,6-triol (CID 144714185) is 5-ethyl-2,2-dimethylnonane-1,3,6-triol.
What is the SMILES notation for 5-ethyl-2,2-dimethylnonane-1,3,6-triol?
The canonical SMILES for 5-ethyl-2,2-dimethylnonane-1,3,6-triol is CCCC(O)C(CC)CC(O)C(C)(C)CO.
What is the InChIKey of 5-ethyl-2,2-dimethylnonane-1,3,6-triol?
The InChIKey is PYESLRJJCXMRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c1-5-7-11(15)10(6-2)8-12(16)13(3,4)9-14/h10-12,14-16H,5-9H2,1-4H3.
What are the key properties of 5-ethyl-2,2-dimethylnonane-1,3,6-triol?
5-ethyl-2,2-dimethylnonane-1,3,6-triol has a molecular weight of 232.36 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,2-dimethylnonane-1,3,6-triol is sourced from PubChem (CID 144714185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).