2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal

C12H16O3 — CID 118404113

IUPAC2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal
SMILESCOc1cc(CO)cc(C(C)(C)C=O)c1
InChIInChI=1S/C12H16O3/c1-12(2,8-14)10-4-9(7-13)5-11(6-10)15-3/h4-6,8,13H,7H2,1-3H3
InChIKeyZYAJIZAUXIMLKD-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.66
Rot. Bonds4

About 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal

2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal (PubChem CID 118404113) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal
PubChem CID118404113
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal
SMILESCOc1cc(CO)cc(C(C)(C)C=O)c1
InChIInChI=1S/C12H16O3/c1-12(2,8-14)10-4-9(7-13)5-11(6-10)15-3/h4-6,8,13H,7H2,1-3H3
InChIKeyZYAJIZAUXIMLKD-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butyl-5-methoxyphenyl)methanol
CID 135139096
ethene;[3-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 144848774
3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate
CID 66801800
2-(3-ethyl-5-methoxyphenyl)-2-methylpropan-1-ol
CID 117297890
2-(3-tert-butyl-5-methoxyphenyl)acetic acid
CID 21199158
2-[3-methoxy-5-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117322386
(3-fluoro-5-methoxyphenyl)methanol
CID 26985456
1-tert-butyl-3-ethyl-5-methoxybenzene
CID 154541543
[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methanol
CID 101100720
[3-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]methanol
CID 21060332
1-tert-butyl-3-methoxy-5-[3-(4-methoxyphenyl)-3-methylbutyl]benzene
CID 135218322

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal?
The IUPAC name of 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal (CID 118404113) is 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal.
What is the SMILES notation for 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal?
The canonical SMILES for 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal is COc1cc(CO)cc(C(C)(C)C=O)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal?
The InChIKey is ZYAJIZAUXIMLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,8-14)10-4-9(7-13)5-11(6-10)15-3/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal?
2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal has a molecular weight of 208.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-methylpropanal is sourced from PubChem (CID 118404113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).