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

C19H34O8 — CID 175183399

IUPACbis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde
SMILESCCC(CO)(CO)CO.CCC(CO)(CO)CO.O=Cc1ccccc1O
InChIInChI=1S/C7H6O2.2C6H14O3/c8-5-6-3-1-2-4-7(6)9;2*1-2-6(3-7,4-8)5-9/h1-5,9H;2*7-9H,2-5H2,1H3
InChIKeyKBNQBNYPPOSPHW-UHFFFAOYSA-N
MW390.47 g/mol
LogP-0.08
Rot. Bonds9

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

bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde (PubChem CID 175183399) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde.

Molecular Properties

Compound Namebis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde
PubChem CID175183399
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Namebis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde
SMILESCCC(CO)(CO)CO.CCC(CO)(CO)CO.O=Cc1ccccc1O
InChIInChI=1S/C7H6O2.2C6H14O3/c8-5-6-3-1-2-4-7(6)9;2*1-2-6(3-7,4-8)5-9/h1-5,9H;2*7-9H,2-5H2,1H3
InChIKeyKBNQBNYPPOSPHW-UHFFFAOYSA-N
XLogP-0.08
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 5-0.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde 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

CID 158421076
CID 158421076
2-hydroxybenzaldehyde;methanamine
CID 174602056
2-hydroxybenzaldehyde;nickel(2+)
CID 18320961
ethene;2-hydroxybenzaldehyde
CID 23043417
sodium;hydride;2-hydroxybenzaldehyde
CID 173406661
benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 170425148
copper;ethane-1,2-diamine;2-hydroxybenzaldehyde
CID 175387187
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 159069506
benzene-1,2-diamine;2-hydroxybenzaldehyde
CID 22463498
benzene-1,2-diamine;bis(2-hydroxybenzaldehyde)
CID 87647711
aniline;2-hydroxybenzaldehyde
CID 159847329

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde?
The IUPAC name of bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde (CID 175183399) is bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde.
What is the SMILES notation for bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde?
The canonical SMILES for bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde is CCC(CO)(CO)CO.CCC(CO)(CO)CO.O=Cc1ccccc1O.
What is the InChIKey of bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde?
The InChIKey is KBNQBNYPPOSPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2C6H14O3/c8-5-6-3-1-2-4-7(6)9;2*1-2-6(3-7,4-8)5-9/h1-5,9H;2*7-9H,2-5H2,1H3.
What are the key properties of bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde?
bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde has a molecular weight of 390.47 g/mol, XLogP of -0.08, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde is sourced from PubChem (CID 175183399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).