3-butoxy-4-methylbenzaldehyde

C12H16O2 — CID 91636264

IUPAC3-butoxy-4-methylbenzaldehyde
SMILESCCCCOc1cc(C=O)ccc1C
InChIInChI=1S/C12H16O2/c1-3-4-7-14-12-8-11(9-13)6-5-10(12)2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyYKOLYUKSWSRPDM-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.99
Rot. Bonds5

About 3-butoxy-4-methylbenzaldehyde

3-butoxy-4-methylbenzaldehyde (PubChem CID 91636264) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-butoxy-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-butoxy-4-methylbenzaldehyde
PubChem CID91636264
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-butoxy-4-methylbenzaldehyde
SMILESCCCCOc1cc(C=O)ccc1C
InChIInChI=1S/C12H16O2/c1-3-4-7-14-12-8-11(9-13)6-5-10(12)2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyYKOLYUKSWSRPDM-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-iodoethoxy)-4-methylbenzaldehyde
CID 86685653
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
4-methyl-3-(4-propoxyphenoxy)benzaldehyde
CID 105405469
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
3-(2-cyclobutylethoxy)-4-methylbenzaldehyde
CID 106202444
2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine
CID 168590671
2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
CID 165016144
3-butoxy-4-methylphenol
CID 54016675
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
3-hydroxy-4-octoxybenzaldehyde
CID 59691799
3-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-methylbenzaldehyde?
The IUPAC name of 3-butoxy-4-methylbenzaldehyde (CID 91636264) is 3-butoxy-4-methylbenzaldehyde.
What is the SMILES notation for 3-butoxy-4-methylbenzaldehyde?
The canonical SMILES for 3-butoxy-4-methylbenzaldehyde is CCCCOc1cc(C=O)ccc1C.
What is the InChIKey of 3-butoxy-4-methylbenzaldehyde?
The InChIKey is YKOLYUKSWSRPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-4-7-14-12-8-11(9-13)6-5-10(12)2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 3-butoxy-4-methylbenzaldehyde?
3-butoxy-4-methylbenzaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-methylbenzaldehyde is sourced from PubChem (CID 91636264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).