3,4,4-trimethylhexane-2,3-diol

C9H20O2 — CID 67159588

IUPAC3,4,4-trimethylhexane-2,3-diol
SMILESCCC(C)(C)C(C)(O)C(C)O
InChIInChI=1S/C9H20O2/c1-6-8(3,4)9(5,11)7(2)10/h7,10-11H,6H2,1-5H3
InChIKeyBBNNNBKYWPMAAH-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.55
Rot. Bonds3

About 3,4,4-trimethylhexane-2,3-diol

3,4,4-trimethylhexane-2,3-diol (PubChem CID 67159588) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3,4,4-trimethylhexane-2,3-diol.

Molecular Properties

Compound Name3,4,4-trimethylhexane-2,3-diol
PubChem CID67159588
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name3,4,4-trimethylhexane-2,3-diol
SMILESCCC(C)(C)C(C)(O)C(C)O
InChIInChI=1S/C9H20O2/c1-6-8(3,4)9(5,11)7(2)10/h7,10-11H,6H2,1-5H3
InChIKeyBBNNNBKYWPMAAH-UHFFFAOYSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1,1-Dimethylethyl)-3-octyne-2,5-diol
CID 86071809
2,4,4-Trimethyl-2,3-pentanediol
CID 242929
2,4,4-Trimethyl-1,2-pentanediol
CID 242930
3,3,4-Trimethylpentane-1,4-diol
CID 736454
(3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol
CID 163034122
2-Methylhexane-2,3-diol
CID 14320667
Erythro-3-methyl-3,4-hexanediol
CID 21545022
4-Methyl-3,4-heptanediol
CID 54054597
4,4-Dimethyl-1,2-pentanediol
CID 12585506
3-Methoxy-2,2,3-trimethylcyclobutan-1-ol
CID 71756846
2,2,4-Trimethylhexane-3,4-diol
CID 103448578
(3R,4R)-2,2,5,5-tetramethylhexane-3,4-diol
CID 10997549

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylhexane-2,3-diol?
The IUPAC name of 3,4,4-trimethylhexane-2,3-diol (CID 67159588) is 3,4,4-trimethylhexane-2,3-diol.
What is the SMILES notation for 3,4,4-trimethylhexane-2,3-diol?
The canonical SMILES for 3,4,4-trimethylhexane-2,3-diol is CCC(C)(C)C(C)(O)C(C)O.
What is the InChIKey of 3,4,4-trimethylhexane-2,3-diol?
The InChIKey is BBNNNBKYWPMAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-6-8(3,4)9(5,11)7(2)10/h7,10-11H,6H2,1-5H3.
What are the key properties of 3,4,4-trimethylhexane-2,3-diol?
3,4,4-trimethylhexane-2,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylhexane-2,3-diol is sourced from PubChem (CID 67159588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).