2-butylbenzaldehyde;terephthalaldehyde

C19H20O3 — CID 174801051

IUPAC2-butylbenzaldehyde;terephthalaldehyde
SMILESCCCCc1ccccc1C=O.O=Cc1ccc(C=O)cc1
InChIInChI=1S/C11H14O.C8H6O2/c1-2-3-6-10-7-4-5-8-11(10)9-12;9-5-7-1-2-8(6-10)4-3-7/h4-5,7-9H,2-3,6H2,1H3;1-6H
InChIKeyVVAVBSREASZRCB-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.15
Rot. Bonds6

About 2-butylbenzaldehyde;terephthalaldehyde

2-butylbenzaldehyde;terephthalaldehyde (PubChem CID 174801051) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-butylbenzaldehyde;terephthalaldehyde.

Molecular Properties

Compound Name2-butylbenzaldehyde;terephthalaldehyde
PubChem CID174801051
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name2-butylbenzaldehyde;terephthalaldehyde
SMILESCCCCc1ccccc1C=O.O=Cc1ccc(C=O)cc1
InChIInChI=1S/C11H14O.C8H6O2/c1-2-3-6-10-7-4-5-8-11(10)9-12;9-5-7-1-2-8(6-10)4-3-7/h4-5,7-9H,2-3,6H2,1H3;1-6H
InChIKeyVVAVBSREASZRCB-UHFFFAOYSA-N
XLogP4.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butylbenzaldehyde;terephthalaldehyde 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-butylbenzaldehyde;1-butyl-2-methylbenzene
CID 88505905
2-[4-(4-butylphenyl)butyl]benzaldehyde
CID 19847933
3-butyl-2-iodobenzaldehyde
CID 90214471
(2-butylphenyl)methanimine
CID 143221510
2-(7-bromoheptyl)benzaldehyde
CID 15617526
2,3-dioctylbenzaldehyde
CID 175319778
(E)-3-(2-pentylphenyl)prop-2-enal
CID 22717371
2-[(4-butylphenoxy)methyl]benzaldehyde
CID 87366786
1-butyl-2-ethenylbenzene;1-butyl-4-ethenylbenzene
CID 158873338
1-butyl-2-(2,2-dibromoethenyl)benzene
CID 141180413
CID 173140007
CID 173140007
acetic acid;1-butyl-2-ethenylbenzene
CID 174903313

Frequently Asked Questions

What is the IUPAC name of 2-butylbenzaldehyde;terephthalaldehyde?
The IUPAC name of 2-butylbenzaldehyde;terephthalaldehyde (CID 174801051) is 2-butylbenzaldehyde;terephthalaldehyde.
What is the SMILES notation for 2-butylbenzaldehyde;terephthalaldehyde?
The canonical SMILES for 2-butylbenzaldehyde;terephthalaldehyde is CCCCc1ccccc1C=O.O=Cc1ccc(C=O)cc1.
What is the InChIKey of 2-butylbenzaldehyde;terephthalaldehyde?
The InChIKey is VVAVBSREASZRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C8H6O2/c1-2-3-6-10-7-4-5-8-11(10)9-12;9-5-7-1-2-8(6-10)4-3-7/h4-5,7-9H,2-3,6H2,1H3;1-6H.
What are the key properties of 2-butylbenzaldehyde;terephthalaldehyde?
2-butylbenzaldehyde;terephthalaldehyde has a molecular weight of 296.37 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylbenzaldehyde;terephthalaldehyde is sourced from PubChem (CID 174801051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).