4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene

C27H40O — CID 157461357

IUPAC4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene
SMILESCCCC(CCC)c1ccc(C=O)cc1.CCCC(CCC)c1ccccc1
InChIInChI=1S/C14H20O.C13H20/c1-3-5-13(6-4-2)14-9-7-12(11-15)8-10-14;1-3-8-12(9-4-2)13-10-6-5-7-11-13/h7-11,13H,3-6H2,1-2H3;5-7,10-12H,3-4,8-9H2,1-2H3
InChIKeyBTYQRCACGCZYGO-UHFFFAOYSA-N
MW380.62 g/mol
LogP8.55
Rot. Bonds11

About 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene

4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene (PubChem CID 157461357) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene.

Molecular Properties

Compound Name4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene
PubChem CID157461357
Molecular FormulaC27H40O
Molecular Weight380.62 g/mol
Exact Mass380.31
IUPAC Name4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene
SMILESCCCC(CCC)c1ccc(C=O)cc1.CCCC(CCC)c1ccccc1
InChIInChI=1S/C14H20O.C13H20/c1-3-5-13(6-4-2)14-9-7-12(11-15)8-10-14;1-3-8-12(9-4-2)13-10-6-5-7-11-13/h7-11,13H,3-6H2,1-2H3;5-7,10-12H,3-4,8-9H2,1-2H3
InChIKeyBTYQRCACGCZYGO-UHFFFAOYSA-N
XLogP8.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene 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

4-hexan-3-ylbenzaldehyde
CID 142249319
4-dodecan-3-ylbenzaldehyde
CID 57123935
1,1-diphenylhexan-3-ylbenzene
CID 57087261
1-chloropentan-2-ylbenzene
CID 524326
4-[hydroxy(phenyl)methyl]benzaldehyde
CID 11806006
2-phenylpentan-1-amine
CID 14321247
4-dodec-1-en-5-ylbenzaldehyde
CID 142767479
benzaldehyde;ethane;propane
CID 91184446
10-phenyltetradecan-5-ylbenzene
CID 22891787
benzene;terephthalaldehyde
CID 163498156
4-(3,11-diphenyltetradecan-7-yl)benzoic acid
CID 134941596
3-phenylheptanal
CID 10954355

Frequently Asked Questions

What is the IUPAC name of 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene?
The IUPAC name of 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene (CID 157461357) is 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene.
What is the SMILES notation for 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene?
The canonical SMILES for 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene is CCCC(CCC)c1ccc(C=O)cc1.CCCC(CCC)c1ccccc1.
What is the InChIKey of 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene?
The InChIKey is BTYQRCACGCZYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O.C13H20/c1-3-5-13(6-4-2)14-9-7-12(11-15)8-10-14;1-3-8-12(9-4-2)13-10-6-5-7-11-13/h7-11,13H,3-6H2,1-2H3;5-7,10-12H,3-4,8-9H2,1-2H3.
What are the key properties of 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene?
4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene has a molecular weight of 380.62 g/mol, XLogP of 8.55, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene is sourced from PubChem (CID 157461357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).