2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal

C22H39NO2 — CID 57011344

IUPAC2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal
SMILESCC=CCCCCCC(C)CC(CC(C)C=O)N1CCCCCC1=O
InChIInChI=1S/C22H39NO2/c1-4-5-6-7-8-10-13-19(2)16-21(17-20(3)18-24)23-15-12-9-11-14-22(23)25/h4-5,18-21H,6-17H2,1-3H3
InChIKeyUSQKHQYSRCGQNY-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.54
Rot. Bonds12

About 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal

2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal (PubChem CID 57011344) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal
PubChem CID57011344
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal
SMILESCC=CCCCCCC(C)CC(CC(C)C=O)N1CCCCCC1=O
InChIInChI=1S/C22H39NO2/c1-4-5-6-7-8-10-13-19(2)16-21(17-20(3)18-24)23-15-12-9-11-14-22(23)25/h4-5,18-21H,6-17H2,1-3H3
InChIKeyUSQKHQYSRCGQNY-UHFFFAOYSA-N
XLogP5.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.54
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal?
The IUPAC name of 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal (CID 57011344) is 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal.
What is the SMILES notation for 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal?
The canonical SMILES for 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal is CC=CCCCCCC(C)CC(CC(C)C=O)N1CCCCCC1=O.
What is the InChIKey of 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal?
The InChIKey is USQKHQYSRCGQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-4-5-6-7-8-10-13-19(2)16-21(17-20(3)18-24)23-15-12-9-11-14-22(23)25/h4-5,18-21H,6-17H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal?
2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal has a molecular weight of 349.56 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal is sourced from PubChem (CID 57011344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).