2-butyl-3-methoxybenzaldehyde

C12H16O2 — CID 86170278

IUPAC2-butyl-3-methoxybenzaldehyde
SMILESCCCCc1c(C=O)cccc1OC
InChIInChI=1S/C12H16O2/c1-3-4-7-11-10(9-13)6-5-8-12(11)14-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyGMYRBZFXAIZEHA-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.85
Rot. Bonds5

About 2-butyl-3-methoxybenzaldehyde

2-butyl-3-methoxybenzaldehyde (PubChem CID 86170278) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-butyl-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-butyl-3-methoxybenzaldehyde
PubChem CID86170278
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-butyl-3-methoxybenzaldehyde
SMILESCCCCc1c(C=O)cccc1OC
InChIInChI=1S/C12H16O2/c1-3-4-7-11-10(9-13)6-5-8-12(11)14-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyGMYRBZFXAIZEHA-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butyl-3-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-1,3-dimethoxybenzene
CID 524840
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
2-decyl-3-hydroxybenzaldehyde
CID 141168439
2,3-dioctylbenzaldehyde
CID 175319778
2-(2-formyl-6-methoxyphenyl)-3-methylbenzaldehyde
CID 175847419
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
1-chloro-3-methoxy-2-pentylbenzene
CID 173336348
2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene
CID 139787249
3-methoxy-2-(3-trimethylsilylprop-2-ynyl)benzaldehyde
CID 11299596
1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene
CID 143922994
2-ethenyl-3-methoxybenzaldehyde
CID 10487197
1-chloro-2-hexyl-3-methoxybenzene
CID 166753940

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methoxybenzaldehyde?
The IUPAC name of 2-butyl-3-methoxybenzaldehyde (CID 86170278) is 2-butyl-3-methoxybenzaldehyde.
What is the SMILES notation for 2-butyl-3-methoxybenzaldehyde?
The canonical SMILES for 2-butyl-3-methoxybenzaldehyde is CCCCc1c(C=O)cccc1OC.
What is the InChIKey of 2-butyl-3-methoxybenzaldehyde?
The InChIKey is GMYRBZFXAIZEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-4-7-11-10(9-13)6-5-8-12(11)14-2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 2-butyl-3-methoxybenzaldehyde?
2-butyl-3-methoxybenzaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methoxybenzaldehyde is sourced from PubChem (CID 86170278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).