4-ethylbenzaldehyde;3-methyldodecan-2-one

C22H36O2 — CID 91065082

IUPAC4-ethylbenzaldehyde;3-methyldodecan-2-one
SMILESCCCCCCCCCC(C)C(C)=O.CCc1ccc(C=O)cc1
InChIInChI=1S/C13H26O.C9H10O/c1-4-5-6-7-8-9-10-11-12(2)13(3)14;1-2-8-3-5-9(7-10)6-4-8/h12H,4-11H2,1-3H3;3-7H,2H2,1H3
InChIKeyKXQVRAWJQSIDEM-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.41
Rot. Bonds11

About 4-ethylbenzaldehyde;3-methyldodecan-2-one

4-ethylbenzaldehyde;3-methyldodecan-2-one (PubChem CID 91065082) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 4-ethylbenzaldehyde;3-methyldodecan-2-one.

Molecular Properties

Compound Name4-ethylbenzaldehyde;3-methyldodecan-2-one
PubChem CID91065082
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name4-ethylbenzaldehyde;3-methyldodecan-2-one
SMILESCCCCCCCCCC(C)C(C)=O.CCc1ccc(C=O)cc1
InChIInChI=1S/C13H26O.C9H10O/c1-4-5-6-7-8-9-10-11-12(2)13(3)14;1-2-8-3-5-9(7-10)6-4-8/h12H,4-11H2,1-3H3;3-7H,2H2,1H3
InChIKeyKXQVRAWJQSIDEM-UHFFFAOYSA-N
XLogP6.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.41
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-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
(3R)-3-methyloctan-2-one
CID 158725350
4-dodecan-3-ylbenzaldehyde
CID 57123935
2-(4-formylphenyl)octanoic acid
CID 141188733
heptane;4-(2-hydroxyethyl)benzaldehyde
CID 158446902
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
7-hydroxy-3-methyldodecan-2-one
CID 91423870
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
4-dodec-1-en-5-ylbenzaldehyde
CID 142767479
hexanoic acid;4-(2-methylpropyl)benzaldehyde
CID 175010098

Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzaldehyde;3-methyldodecan-2-one?
The IUPAC name of 4-ethylbenzaldehyde;3-methyldodecan-2-one (CID 91065082) is 4-ethylbenzaldehyde;3-methyldodecan-2-one.
What is the SMILES notation for 4-ethylbenzaldehyde;3-methyldodecan-2-one?
The canonical SMILES for 4-ethylbenzaldehyde;3-methyldodecan-2-one is CCCCCCCCCC(C)C(C)=O.CCc1ccc(C=O)cc1.
What is the InChIKey of 4-ethylbenzaldehyde;3-methyldodecan-2-one?
The InChIKey is KXQVRAWJQSIDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O.C9H10O/c1-4-5-6-7-8-9-10-11-12(2)13(3)14;1-2-8-3-5-9(7-10)6-4-8/h12H,4-11H2,1-3H3;3-7H,2H2,1H3.
What are the key properties of 4-ethylbenzaldehyde;3-methyldodecan-2-one?
4-ethylbenzaldehyde;3-methyldodecan-2-one has a molecular weight of 332.53 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzaldehyde;3-methyldodecan-2-one is sourced from PubChem (CID 91065082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).