2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol

C12H26O3 — CID 106459753

IUPAC2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol
SMILESCCCOCCC(CO)(CO)CC(C)C
InChIInChI=1S/C12H26O3/c1-4-6-15-7-5-12(9-13,10-14)8-11(2)3/h11,13-14H,4-10H2,1-3H3
InChIKeyXKBSXTHJIYHOFG-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.82
Rot. Bonds9

About 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol

2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol (PubChem CID 106459753) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol
PubChem CID106459753
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol
SMILESCCCOCCC(CO)(CO)CC(C)C
InChIInChI=1S/C12H26O3/c1-4-6-15-7-5-12(9-13,10-14)8-11(2)3/h11,13-14H,4-10H2,1-3H3
InChIKeyXKBSXTHJIYHOFG-UHFFFAOYSA-N
XLogP1.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5,5-Trimethyl-1-hexanol
CID 18938
1-Hexanol, 6,6'-oxybis[2,2-dimethyl-
CID 10355999
2-Methyl-2-(pentan-2-yl)propane-1,3-diol
CID 117249
1,3-Propanediol, 2-ethyl-2-isobutyl-
CID 117491
1,3-Propanediol, 2-ethyl-2-isopentyl-
CID 212993
1,3-Propanediol, 2-isopentyl-2-methyl-
CID 213090
3,3,5-Trimethylhexan-1-ol
CID 14402330
2,2,4-Trimethyl-1,6-hexanediol
CID 102935
1,6-Hexanediol, 2,4,4-trimethyl-
CID 102936
2,2,5-Trimethylhexane-1,3-diol
CID 13695601
[(3R)-3-propan-2-yloxolan-3-yl]methanol
CID 102286018
2-Isopentyl-2-isopropylpropane-1,3-diol
CID 11745391

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol?
The IUPAC name of 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol (CID 106459753) is 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol?
The canonical SMILES for 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol is CCCOCCC(CO)(CO)CC(C)C.
What is the InChIKey of 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol?
The InChIKey is XKBSXTHJIYHOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-4-6-15-7-5-12(9-13,10-14)8-11(2)3/h11,13-14H,4-10H2,1-3H3.
What are the key properties of 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol?
2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol has a molecular weight of 218.34 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol is sourced from PubChem (CID 106459753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).