benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C14H20O5 — CID 170425148

IUPACbenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.O=Cc1cccc(C=O)c1
InChIInChI=1S/C8H6O2.C6H14O3/c9-5-7-2-1-3-8(4-7)6-10;1-2-6(3-7,4-8)5-9/h1-6H;7-9H,2-5H2,1H3
InChIKeyVLRRJMRHUVSQHY-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.67
Rot. Bonds6

About benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 170425148) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Namebenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID170425148
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namebenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.O=Cc1cccc(C=O)c1
InChIInChI=1S/C8H6O2.C6H14O3/c9-5-7-2-1-3-8(4-7)6-10;1-2-6(3-7,4-8)5-9/h1-6H;7-9H,2-5H2,1H3
InChIKeyVLRRJMRHUVSQHY-UHFFFAOYSA-N
XLogP0.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarbaldehyde;ethane
CID 91375977
bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);2-hydroxybenzaldehyde
CID 175183399
5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 174155515
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-1,3-dicarbaldehyde;tetrakis(1H-pyrrole)
CID 174923777
3-(ethylaminomethyl)benzaldehyde
CID 90105279
benzene-1,3-dicarbaldehyde;carbon monoxide;chromium
CID 11161539
3-formylbenzoic acid;methanol
CID 142242456
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
3-[ethyl(2-hydroxyethyl)amino]benzaldehyde
CID 84758573
3-pentan-2-ylbenzaldehyde
CID 139685912

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 170425148) is benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CCC(CO)(CO)CO.O=Cc1cccc(C=O)c1.
What is the InChIKey of benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is VLRRJMRHUVSQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.C6H14O3/c9-5-7-2-1-3-8(4-7)6-10;1-2-6(3-7,4-8)5-9/h1-6H;7-9H,2-5H2,1H3.
What are the key properties of benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 268.31 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 170425148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).