4-(3-methoxyphenyl)-2-methylbutanal

C12H16O2 — CID 64664101

IUPAC4-(3-methoxyphenyl)-2-methylbutanal
SMILESCOc1cccc(CCC(C)C=O)c1
InChIInChI=1S/C12H16O2/c1-10(9-13)6-7-11-4-3-5-12(8-11)14-2/h3-5,8-10H,6-7H2,1-2H3
InChIKeyKVRXQYFFZGIZDG-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds5

About 4-(3-methoxyphenyl)-2-methylbutanal

4-(3-methoxyphenyl)-2-methylbutanal (PubChem CID 64664101) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-methylbutanal.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-methylbutanal
PubChem CID64664101
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-(3-methoxyphenyl)-2-methylbutanal
SMILESCOc1cccc(CCC(C)C=O)c1
InChIInChI=1S/C12H16O2/c1-10(9-13)6-7-11-4-3-5-12(8-11)14-2/h3-5,8-10H,6-7H2,1-2H3
InChIKeyKVRXQYFFZGIZDG-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

4-(3-methoxyphenyl)butanal
CID 10821200
5-(3-methoxyphenyl)-4-methylpent-2-enal
CID 173433665
1-methoxy-3-propylbenzene
CID 14270128
2-methoxy-4-(3-methoxyphenyl)butan-1-amine
CID 105463202
7-(3-methoxyphenyl)heptanal
CID 86640154
2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione
CID 67696129
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 12648153
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
2-bromo-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 107906044
2-chloro-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 103881563
(3R)-5-(3-methoxyphenyl)-1-trimethylsilylpent-1-yn-3-ol
CID 102277509

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-methylbutanal?
The IUPAC name of 4-(3-methoxyphenyl)-2-methylbutanal (CID 64664101) is 4-(3-methoxyphenyl)-2-methylbutanal.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-methylbutanal?
The canonical SMILES for 4-(3-methoxyphenyl)-2-methylbutanal is COc1cccc(CCC(C)C=O)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-methylbutanal?
The InChIKey is KVRXQYFFZGIZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(9-13)6-7-11-4-3-5-12(8-11)14-2/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-2-methylbutanal?
4-(3-methoxyphenyl)-2-methylbutanal 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 4-(3-methoxyphenyl)-2-methylbutanal is sourced from PubChem (CID 64664101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).