2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol

C17H38O6 — CID 70403798

IUPAC2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol
SMILESCC(C)(CO)CO.CC(CO)CO.OCC1CCC(CO)CC1
InChIInChI=1S/C8H16O2.C5H12O2.C4H10O2/c9-5-7-1-2-8(6-10)4-3-7;1-5(2,3-6)4-7;1-4(2-5)3-6/h7-10H,1-6H2;6-7H,3-4H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyHCVNKJIXDHRUEH-UHFFFAOYSA-N
MW338.49 g/mol
LogP0.38
Rot. Bonds6

About 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol

2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol (PubChem CID 70403798) has the molecular formula C17H38O6 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol
PubChem CID70403798
Molecular FormulaC17H38O6
Molecular Weight338.49 g/mol
Exact Mass338.27
IUPAC Name2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol
SMILESCC(C)(CO)CO.CC(CO)CO.OCC1CCC(CO)CC1
InChIInChI=1S/C8H16O2.C5H12O2.C4H10O2/c9-5-7-1-2-8(6-10)4-3-7;1-5(2,3-6)4-7;1-4(2-5)3-6/h7-10H,1-6H2;6-7H,3-4H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyHCVNKJIXDHRUEH-UHFFFAOYSA-N
XLogP0.38
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol (CID 70403798) is 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol is CC(C)(CO)CO.CC(CO)CO.OCC1CCC(CO)CC1.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol?
The InChIKey is HCVNKJIXDHRUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C5H12O2.C4H10O2/c9-5-7-1-2-8(6-10)4-3-7;1-5(2,3-6)4-7;1-4(2-5)3-6/h7-10H,1-6H2;6-7H,3-4H2,1-2H3;4-6H,2-3H2,1H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol?
2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol has a molecular weight of 338.49 g/mol, XLogP of 0.38, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol;2-methylpropane-1,3-diol is sourced from PubChem (CID 70403798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).