2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol

C9H20O3 — CID 175377190

IUPAC2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol
SMILESCC(C)(CCO)C(C)(CO)CO
InChIInChI=1S/C9H20O3/c1-8(2,4-5-10)9(3,6-11)7-12/h10-12H,4-7H2,1-3H3
InChIKeyPSPSDJNPZXNONB-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.39
Rot. Bonds5

About 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol

2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol (PubChem CID 175377190) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol
PubChem CID175377190
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol
SMILESCC(C)(CCO)C(C)(CO)CO
InChIInChI=1S/C9H20O3/c1-8(2,4-5-10)9(3,6-11)7-12/h10-12H,4-7H2,1-3H3
InChIKeyPSPSDJNPZXNONB-UHFFFAOYSA-N
XLogP0.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butyl-2-ethyl-1,3-propanediol
CID 61038
2-Methyl-2-propylpropane-1,3-diol
CID 66220
1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-
CID 98076
2,2-Diethyl-1-pentanol
CID 26565
3-(2-Hydroxyethyl)-2,2-Bis(Hydroxymethyl)pentane-1,5-Diol
CID 25203967
Butylidynetrimethanol
CID 81928
2-Ethyl-2-(1-methylpropyl)-1,3-propanediol
CID 117239
2-Methyl-2-(pentan-2-yl)propane-1,3-diol
CID 117249
1,3-Propanediol, 2-ethyl-2-propyl-
CID 117489
1,3-Propanediol, 2-ethyl-2-isobutyl-
CID 117491
1,3-Propanediol, 2-isobutyl-2-methyl-
CID 117511
1,3-Propanediol, 2-(1-ethylpropyl)-
CID 213079

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol?
The IUPAC name of 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol (CID 175377190) is 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol?
The canonical SMILES for 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol is CC(C)(CCO)C(C)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol?
The InChIKey is PSPSDJNPZXNONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-8(2,4-5-10)9(3,6-11)7-12/h10-12H,4-7H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol?
2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol has a molecular weight of 176.26 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol is sourced from PubChem (CID 175377190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).