2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane

C17H42O5 — CID 157471595

IUPAC2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane
SMILESC.C.CCCC(CC)(CC)CO.OCCC(CO)(CO)CO
InChIInChI=1S/C9H20O.C6H14O4.2CH4/c1-4-7-9(5-2,6-3)8-10;7-2-1-6(3-8,4-9)5-10;;/h10H,4-8H2,1-3H3;7-10H,1-5H2;2*1H4
InChIKeyBVCHLFLQHPVTFK-UHFFFAOYSA-N
MW326.52 g/mol
LogP2.19
Rot. Bonds10

About 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane

2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane (PubChem CID 157471595) has the molecular formula C17H42O5 and a molecular weight of 326.52 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane
PubChem CID157471595
Molecular FormulaC17H42O5
Molecular Weight326.52 g/mol
Exact Mass326.30
IUPAC Name2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane
SMILESC.C.CCCC(CC)(CC)CO.OCCC(CO)(CO)CO
InChIInChI=1S/C9H20O.C6H14O4.2CH4/c1-4-7-9(5-2,6-3)8-10;7-2-1-6(3-8,4-9)5-10;;/h10H,4-8H2,1-3H3;7-10H,1-5H2;2*1H4
InChIKeyBVCHLFLQHPVTFK-UHFFFAOYSA-N
XLogP2.19
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-diethylhexane;2,2-diethylpentan-1-ol
CID 159667667
2,2,5,5-tetraethylheptan-1-ol
CID 20826079
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
3-(aminomethyl)-3-propylhexan-1-ol
CID 66092129
2-[(dimethylamino)methyl]-2-ethylpentan-1-ol
CID 170388129
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
3,3-diethylhexane-1,6-diol
CID 87792714
2-butyl-2-ethylpropane-1,3-diol
CID 87084275
2,2-bis(sulfanylmethyl)pentan-1-ol
CID 19373302
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane?
The IUPAC name of 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane (CID 157471595) is 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane?
The canonical SMILES for 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane is C.C.CCCC(CC)(CC)CO.OCCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane?
The InChIKey is BVCHLFLQHPVTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O.C6H14O4.2CH4/c1-4-7-9(5-2,6-3)8-10;7-2-1-6(3-8,4-9)5-10;;/h10H,4-8H2,1-3H3;7-10H,1-5H2;2*1H4.
What are the key properties of 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane?
2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane has a molecular weight of 326.52 g/mol, XLogP of 2.19, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane is sourced from PubChem (CID 157471595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).