2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol

C9H20O4 — CID 142698354

IUPAC2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol
SMILESCC(CCCO)C(CO)(CO)CO
InChIInChI=1S/C9H20O4/c1-8(3-2-4-10)9(5-11,6-12)7-13/h8,10-13H,2-7H2,1H3
InChIKeyKWEDKCTVLGCSSV-UHFFFAOYSA-N
MW192.25 g/mol
LogP-0.64
Rot. Bonds7

About 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol

2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol (PubChem CID 142698354) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol
PubChem CID142698354
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol
SMILESCC(CCCO)C(CO)(CO)CO
InChIInChI=1S/C9H20O4/c1-8(3-2-4-10)9(5-11,6-12)7-13/h8,10-13H,2-7H2,1H3
InChIKeyKWEDKCTVLGCSSV-UHFFFAOYSA-N
XLogP-0.64
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 175092551
2-(6-ethenoxyhexan-2-yl)-2-(hydroxymethyl)propane-1,3-diol
CID 154307133
4-methylpentan-1-ol;titanium;dihydrate
CID 175523375
4-aminopentan-1-ol;hydrochloride
CID 75212867
(4S,5S)-4-methylhexane-1,5-diol
CID 124511959
2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol
CID 87645352
2,2,3-trimethylpentane-1,5-diol
CID 57197180
carbanide;(4R)-4-methanidylpentan-1-ol;bis(yttrium)
CID 171424214
6-iodo-4-methylhexan-1-ol
CID 139625699
2-methylpentane-1,5-diol;terephthalic acid
CID 174949812
(4S)-6-methylheptane-1,4-diol
CID 88522325
2,4-dimethylheptane-1,7-diol
CID 175358767

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol (CID 142698354) is 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol is CC(CCCO)C(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol?
The InChIKey is KWEDKCTVLGCSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4/c1-8(3-2-4-10)9(5-11,6-12)7-13/h8,10-13H,2-7H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol?
2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol has a molecular weight of 192.25 g/mol, XLogP of -0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-3-methylhexane-1,6-diol is sourced from PubChem (CID 142698354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).