3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal

C11H14O3 — CID 57470357

IUPAC3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(C(O)O)cc1
InChIInChI=1S/C11H14O3/c1-8(7-12)6-9-2-4-10(5-3-9)11(13)14/h2-5,7-8,11,13-14H,6H2,1H3
InChIKeyIEIXJTBNOMJODM-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.05
Rot. Bonds4

About 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal

3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal (PubChem CID 57470357) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal.

Molecular Properties

Compound Name3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
PubChem CID57470357
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(C(O)O)cc1
InChIInChI=1S/C11H14O3/c1-8(7-12)6-9-2-4-10(5-3-9)11(13)14/h2-5,7-8,11,13-14H,6H2,1H3
InChIKeyIEIXJTBNOMJODM-UHFFFAOYSA-N
XLogP1.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
[4-(2-aminopropyl)phenyl]methanediol
CID 77321990
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
2-methyl-3-(4-trimethylsilylphenyl)propanal
CID 16664989
2-methyl-3-(4-propan-2-yloxyphenyl)propanal
CID 20575607
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal
CID 175102071
1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal
CID 87383170
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal?
The IUPAC name of 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal (CID 57470357) is 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal.
What is the SMILES notation for 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal?
The canonical SMILES for 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal is CC(C=O)Cc1ccc(C(O)O)cc1.
What is the InChIKey of 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal?
The InChIKey is IEIXJTBNOMJODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(7-12)6-9-2-4-10(5-3-9)11(13)14/h2-5,7-8,11,13-14H,6H2,1H3.
What are the key properties of 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal?
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal has a molecular weight of 194.23 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal is sourced from PubChem (CID 57470357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).