2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)

C15H36O8 — CID 118407726

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)
SMILESCC(C)CC(O)O.CC(C)CC(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.2C5H12O2/c6-1-5(2-7,3-8)4-9;2*1-4(2)3-5(6)7/h6-9H,1-4H2;2*4-7H,3H2,1-2H3
InChIKeyYBHUXQIRXRMOFV-UHFFFAOYSA-N
MW344.45 g/mol
LogP-1.37
Rot. Bonds8

About 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)

2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol) (PubChem CID 118407726) has the molecular formula C15H36O8 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)
PubChem CID118407726
Molecular FormulaC15H36O8
Molecular Weight344.45 g/mol
Exact Mass344.24
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)
SMILESCC(C)CC(O)O.CC(C)CC(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.2C5H12O2/c6-1-5(2-7,3-8)4-9;2*1-4(2)3-5(6)7/h6-9H,1-4H2;2*4-7H,3H2,1-2H3
InChIKeyYBHUXQIRXRMOFV-UHFFFAOYSA-N
XLogP-1.37
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 5-1.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane
CID 157350267
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);zinc
CID 175286954
actinium;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 18715964
2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid
CID 174844775
2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene
CID 159541601
ethane-1,2-diol;4-methylpentan-2-ol
CID 158261198
sodium;2,2-bis(hydroxymethyl)propane-1,3-diol;hydride
CID 173460114
(4S)-6-methylheptane-1,4-diol
CID 88522325
2-ethyl-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]butan-1-ol
CID 81418924
2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol
CID 174493040
(2S)-4-methylpentane-1,2-diol;sulfane
CID 159079830

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol) (CID 118407726) is 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol) is CC(C)CC(O)O.CC(C)CC(O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)?
The InChIKey is YBHUXQIRXRMOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.2C5H12O2/c6-1-5(2-7,3-8)4-9;2*1-4(2)3-5(6)7/h6-9H,1-4H2;2*4-7H,3H2,1-2H3.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)?
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol) has a molecular weight of 344.45 g/mol, XLogP of -1.37, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol) is sourced from PubChem (CID 118407726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).