3-ethyl-2,2-dimethylpentane-1,3-diol

C9H20O2 — CID 130124646

IUPAC3-ethyl-2,2-dimethylpentane-1,3-diol
SMILESCCC(O)(CC)C(C)(C)CO
InChIInChI=1S/C9H20O2/c1-5-9(11,6-2)8(3,4)7-10/h10-11H,5-7H2,1-4H3
InChIKeyVESUSJJEECETDM-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.56
Rot. Bonds4

About 3-ethyl-2,2-dimethylpentane-1,3-diol

3-ethyl-2,2-dimethylpentane-1,3-diol (PubChem CID 130124646) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3-ethyl-2,2-dimethylpentane-1,3-diol.

Molecular Properties

Compound Name3-ethyl-2,2-dimethylpentane-1,3-diol
PubChem CID130124646
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name3-ethyl-2,2-dimethylpentane-1,3-diol
SMILESCCC(O)(CC)C(C)(C)CO
InChIInChI=1S/C9H20O2/c1-5-9(11,6-2)8(3,4)7-10/h10-11H,5-7H2,1-4H3
InChIKeyVESUSJJEECETDM-UHFFFAOYSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

3,4-diethylhexane-1,3,4-triol
CID 141316281
2-aminobutan-2-ol;propane
CID 174346487
2,4-bis(hydroxymethyl)-3-methyl-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol
CID 175345676
3,3-dibromo-3-(1,1-dibromo-3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropan-1-ol
CID 57172833
(2S,3S)-2,3-dimethylbutane-1,2,3,4-tetrol
CID 130718714
2,3-dimethylbutane-1,2,3,4-tetrol
CID 130147728
2,2,3,3,4,4-hexamethylpentan-1-ol
CID 59119754
3,3,3-trifluoro-2,2-dimethylpropan-1-ol
CID 59951355
3,3-difluoro-2,2-dimethylbutan-1-ol
CID 118052047
dihydroxyphosphanyl dihydrogen phosphite;3-ethyl-2,2-bis(hydroxymethyl)pentane-1,3-diol
CID 158686302
2,11-diethyl-2,11-dimethyldodecane-1,12-diol
CID 3069683
2,9-diethyl-2,9-dimethyldecane-1,10-diol
CID 3069679

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-dimethylpentane-1,3-diol?
The IUPAC name of 3-ethyl-2,2-dimethylpentane-1,3-diol (CID 130124646) is 3-ethyl-2,2-dimethylpentane-1,3-diol.
What is the SMILES notation for 3-ethyl-2,2-dimethylpentane-1,3-diol?
The canonical SMILES for 3-ethyl-2,2-dimethylpentane-1,3-diol is CCC(O)(CC)C(C)(C)CO.
What is the InChIKey of 3-ethyl-2,2-dimethylpentane-1,3-diol?
The InChIKey is VESUSJJEECETDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-5-9(11,6-2)8(3,4)7-10/h10-11H,5-7H2,1-4H3.
What are the key properties of 3-ethyl-2,2-dimethylpentane-1,3-diol?
3-ethyl-2,2-dimethylpentane-1,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-dimethylpentane-1,3-diol is sourced from PubChem (CID 130124646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).