2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde

C14H20O6 — CID 175477698

IUPAC2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde
SMILESCC(CO)(CO)CO.COc1cccc(C=O)c1C=O
InChIInChI=1S/C9H8O3.C5H12O3/c1-12-9-4-2-3-7(5-10)8(9)6-11;1-5(2-6,3-7)4-8/h2-6H,1H3;6-8H,2-4H2,1H3
InChIKeyNXZXKVNXYPWWIL-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.29
Rot. Bonds6

About 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde

2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde (PubChem CID 175477698) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde
PubChem CID175477698
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde
SMILESCC(CO)(CO)CO.COc1cccc(C=O)c1C=O
InChIInChI=1S/C9H8O3.C5H12O3/c1-12-9-4-2-3-7(5-10)8(9)6-11;1-5(2-6,3-7)4-8/h2-6H,1H3;6-8H,2-4H2,1H3
InChIKeyNXZXKVNXYPWWIL-UHFFFAOYSA-N
XLogP0.29
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-3-methoxybenzaldehyde
CID 10487197
2-(hydroxymethyl)-2-methylpropane-1,3-diol;4-methoxybenzene-1,3-dicarbaldehyde
CID 174155559
2-(2-formylphenoxy)-6-methoxybenzaldehyde
CID 102334226
2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde
CID 126587171
2-hydroxy-3-methoxybenzaldehyde
CID 8991
tert-butyl 2-(2,3-diformylphenoxy)acetate
CID 178004978
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
copper;bis(2-hydroxy-3-methoxybenzaldehyde)
CID 50897387
2-hydroxy-3-methoxybenzaldehyde;methane
CID 165075137
ethene;2-hydroxy-3-methoxybenzaldehyde
CID 175162627
2-(2,3-diformylphenoxy)acetic acid
CID 163373860
methyl 2-formyl-6-methoxybenzoate
CID 12730360

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde?
The IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde (CID 175477698) is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde.
What is the SMILES notation for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde?
The canonical SMILES for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde is CC(CO)(CO)CO.COc1cccc(C=O)c1C=O.
What is the InChIKey of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde?
The InChIKey is NXZXKVNXYPWWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C5H12O3/c1-12-9-4-2-3-7(5-10)8(9)6-11;1-5(2-6,3-7)4-8/h2-6H,1H3;6-8H,2-4H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde?
2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde has a molecular weight of 284.31 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde is sourced from PubChem (CID 175477698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).