3-pentan-2-ylbenzaldehyde

C12H16O — CID 139685912

IUPAC3-pentan-2-ylbenzaldehyde
SMILESCCCC(C)c1cccc(C=O)c1
InChIInChI=1S/C12H16O/c1-3-5-10(2)12-7-4-6-11(8-12)9-13/h4,6-10H,3,5H2,1-2H3
InChIKeyVORLOTUWTGQXFM-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.40
Rot. Bonds4

About 3-pentan-2-ylbenzaldehyde

3-pentan-2-ylbenzaldehyde (PubChem CID 139685912) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-pentan-2-ylbenzaldehyde.

Molecular Properties

Compound Name3-pentan-2-ylbenzaldehyde
PubChem CID139685912
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-pentan-2-ylbenzaldehyde
SMILESCCCC(C)c1cccc(C=O)c1
InChIInChI=1S/C12H16O/c1-3-5-10(2)12-7-4-6-11(8-12)9-13/h4,6-10H,3,5H2,1-2H3
InChIKeyVORLOTUWTGQXFM-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
3-(1-fluoroethyl)benzaldehyde
CID 83856182
3-(1-fluoro-2-methylpropyl)benzaldehyde
CID 83856184
3-(pentan-2-ylamino)benzaldehyde
CID 107887286
pentan-2-ylbenzene
CID 17627
3-[chloro-(3-formylphenyl)methyl]benzaldehyde
CID 57015313
3-(1-amino-2-iodoethyl)benzaldehyde
CID 89234657
butane;3-pentan-2-ylbenzonitrile
CID 142253626
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568
methyl-(3-pentan-2-ylphenyl)carbamic acid
CID 57234831
3-(1-bromo-2-oxoethyl)benzaldehyde
CID 174741180

Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-ylbenzaldehyde?
The IUPAC name of 3-pentan-2-ylbenzaldehyde (CID 139685912) is 3-pentan-2-ylbenzaldehyde.
What is the SMILES notation for 3-pentan-2-ylbenzaldehyde?
The canonical SMILES for 3-pentan-2-ylbenzaldehyde is CCCC(C)c1cccc(C=O)c1.
What is the InChIKey of 3-pentan-2-ylbenzaldehyde?
The InChIKey is VORLOTUWTGQXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-3-5-10(2)12-7-4-6-11(8-12)9-13/h4,6-10H,3,5H2,1-2H3.
What are the key properties of 3-pentan-2-ylbenzaldehyde?
3-pentan-2-ylbenzaldehyde has a molecular weight of 176.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-ylbenzaldehyde is sourced from PubChem (CID 139685912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).