2-[(2-methoxyphenyl)methyl]butanal

C12H16O2 — CID 83830148

IUPAC2-[(2-methoxyphenyl)methyl]butanal
SMILESCCC(C=O)Cc1ccccc1OC
InChIInChI=1S/C12H16O2/c1-3-10(9-13)8-11-6-4-5-7-12(11)14-2/h4-7,9-10H,3,8H2,1-2H3
InChIKeySVZFJJJCNKFJNQ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds5

About 2-[(2-methoxyphenyl)methyl]butanal

2-[(2-methoxyphenyl)methyl]butanal (PubChem CID 83830148) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]butanal.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]butanal
PubChem CID83830148
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-[(2-methoxyphenyl)methyl]butanal
SMILESCCC(C=O)Cc1ccccc1OC
InChIInChI=1S/C12H16O2/c1-3-10(9-13)8-11-6-4-5-7-12(11)14-2/h4-7,9-10H,3,8H2,1-2H3
InChIKeySVZFJJJCNKFJNQ-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxyphenyl)methyl]-N-methylbutan-1-amine
CID 62530565
1-(2-methoxyphenyl)-3-methylpentan-2-ol
CID 63018266
1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
[(2R)-1-(2-methoxyphenyl)propan-2-yl]azanium
CID 7432380
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
1-(2-methoxyphenyl)propan-2-amine;hydrochloride
CID 3029810
methyl 2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]-2-oxoacetate
CID 112617368
1,2-dimethoxybenzene;propanal
CID 174258099
(1R)-1,2-bis(2-methoxyphenyl)ethanamine
CID 40618713
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanol
CID 63018829
(1S)-1,2-bis(2-methoxyphenyl)ethanamine
CID 36689288

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]butanal?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]butanal (CID 83830148) is 2-[(2-methoxyphenyl)methyl]butanal.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]butanal?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]butanal is CCC(C=O)Cc1ccccc1OC.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]butanal?
The InChIKey is SVZFJJJCNKFJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-10(9-13)8-11-6-4-5-7-12(11)14-2/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl]butanal?
2-[(2-methoxyphenyl)methyl]butanal has a molecular weight of 192.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]butanal is sourced from PubChem (CID 83830148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).