4,4,5-trimethylhexane-1,3-diol

C9H20O2 — CID 162719474

IUPAC4,4,5-trimethylhexane-1,3-diol
SMILESCC(C)C(C)(C)C(O)CCO
InChIInChI=1S/C9H20O2/c1-7(2)9(3,4)8(11)5-6-10/h7-8,10-11H,5-6H2,1-4H3
InChIKeyHYGJUUJMIDADBD-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.41
Rot. Bonds4

About 4,4,5-trimethylhexane-1,3-diol

4,4,5-trimethylhexane-1,3-diol (PubChem CID 162719474) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 4,4,5-trimethylhexane-1,3-diol.

Molecular Properties

Compound Name4,4,5-trimethylhexane-1,3-diol
PubChem CID162719474
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name4,4,5-trimethylhexane-1,3-diol
SMILESCC(C)C(C)(C)C(O)CCO
InChIInChI=1S/C9H20O2/c1-7(2)9(3,4)8(11)5-6-10/h7-8,10-11H,5-6H2,1-4H3
InChIKeyHYGJUUJMIDADBD-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-3,3,4-trimethylpentan-2-ol
CID 83694403
3,6,6-trimethylheptane-1,5-diol
CID 78070326
(3S)-3,5-dihydroxy-2,2-dimethylpentanoic acid
CID 141061914
butane-1,3-diol
CID 159666523
(3S)-3,4,4-trimethylpentan-1-ol
CID 124507131
(3R)-4,4,4-trichlorobutane-1,3-diol
CID 11469607
butane-1,3-diol;butane-1,4-diol
CID 18381145
(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol
CID 11805076
5,6-dimethylheptane-1,3,4,6-tetrol
CID 91147013
13-methyltetradecane-1,12,13-triol
CID 90439785
6-methylheptane-1,3,5,6-tetrol
CID 91355197
16-methylheptadecane-1,15,16-triol
CID 90439756

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylhexane-1,3-diol?
The IUPAC name of 4,4,5-trimethylhexane-1,3-diol (CID 162719474) is 4,4,5-trimethylhexane-1,3-diol.
What is the SMILES notation for 4,4,5-trimethylhexane-1,3-diol?
The canonical SMILES for 4,4,5-trimethylhexane-1,3-diol is CC(C)C(C)(C)C(O)CCO.
What is the InChIKey of 4,4,5-trimethylhexane-1,3-diol?
The InChIKey is HYGJUUJMIDADBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-7(2)9(3,4)8(11)5-6-10/h7-8,10-11H,5-6H2,1-4H3.
What are the key properties of 4,4,5-trimethylhexane-1,3-diol?
4,4,5-trimethylhexane-1,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylhexane-1,3-diol is sourced from PubChem (CID 162719474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).