4-(4-methoxyphenyl)-3-methylbutanal

C12H16O2 — CID 19846631

IUPAC4-(4-methoxyphenyl)-3-methylbutanal
SMILESCOc1ccc(CC(C)CC=O)cc1
InChIInChI=1S/C12H16O2/c1-10(7-8-13)9-11-3-5-12(14-2)6-4-11/h3-6,8,10H,7,9H2,1-2H3
InChIKeyRWSXJJXXMPZDCZ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds5

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

4-(4-methoxyphenyl)-3-methylbutanal (PubChem CID 19846631) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methylbutanal.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methylbutanal
PubChem CID19846631
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-(4-methoxyphenyl)-3-methylbutanal
SMILESCOc1ccc(CC(C)CC=O)cc1
InChIInChI=1S/C12H16O2/c1-10(7-8-13)9-11-3-5-12(14-2)6-4-11/h3-6,8,10H,7,9H2,1-2H3
InChIKeyRWSXJJXXMPZDCZ-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

3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal
CID 164676531
5-(4-methoxyphenoxy)-3-methylpentanal
CID 90454943
ethane;formaldehyde;1-methoxy-4-[(2S)-2-methylbutyl]benzene
CID 171097729
2-bromo-4-(4-methoxyphenyl)-3-methylbutanal
CID 87581235
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
1-(4-methoxyphenyl)-2-methylheptan-4-one
CID 83932106
4-[4-(4-methoxyphenyl)phenyl]-3-methylbutan-1-amine
CID 82542750
(4-methoxyphenyl)-[4-(2-methylbutyl)phenyl]diazene
CID 101070141
1,1-diethoxyethane;2-(4-methoxyphenyl)acetaldehyde
CID 87373658
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methylbutanal?
The IUPAC name of 4-(4-methoxyphenyl)-3-methylbutanal (CID 19846631) is 4-(4-methoxyphenyl)-3-methylbutanal.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methylbutanal?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methylbutanal is COc1ccc(CC(C)CC=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methylbutanal?
The InChIKey is RWSXJJXXMPZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(7-8-13)9-11-3-5-12(14-2)6-4-11/h3-6,8,10H,7,9H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-3-methylbutanal?
4-(4-methoxyphenyl)-3-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-(4-methoxyphenyl)-3-methylbutanal is sourced from PubChem (CID 19846631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).