4-(azepan-1-yl)dec-9-enal

C16H29NO — CID 57087013

IUPAC4-(azepan-1-yl)dec-9-enal
SMILESC=CCCCCC(CCC=O)N1CCCCCC1
InChIInChI=1S/C16H29NO/c1-2-3-4-7-11-16(12-10-15-18)17-13-8-5-6-9-14-17/h2,15-16H,1,3-14H2
InChIKeyVZYKYPKBGCJLSH-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.96
Rot. Bonds9

About 4-(azepan-1-yl)dec-9-enal

4-(azepan-1-yl)dec-9-enal (PubChem CID 57087013) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-(azepan-1-yl)dec-9-enal.

Molecular Properties

Compound Name4-(azepan-1-yl)dec-9-enal
PubChem CID57087013
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-(azepan-1-yl)dec-9-enal
SMILESC=CCCCCC(CCC=O)N1CCCCCC1
InChIInChI=1S/C16H29NO/c1-2-3-4-7-11-16(12-10-15-18)17-13-8-5-6-9-14-17/h2,15-16H,1,3-14H2
InChIKeyVZYKYPKBGCJLSH-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.96
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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Related Compounds

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1-hept-6-enylpiperidine
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1-octan-4-ylazonane
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2-(piperidine-1-carbonyloxy)non-8-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)dec-9-enal?
The IUPAC name of 4-(azepan-1-yl)dec-9-enal (CID 57087013) is 4-(azepan-1-yl)dec-9-enal.
What is the SMILES notation for 4-(azepan-1-yl)dec-9-enal?
The canonical SMILES for 4-(azepan-1-yl)dec-9-enal is C=CCCCCC(CCC=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)dec-9-enal?
The InChIKey is VZYKYPKBGCJLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-2-3-4-7-11-16(12-10-15-18)17-13-8-5-6-9-14-17/h2,15-16H,1,3-14H2.
What are the key properties of 4-(azepan-1-yl)dec-9-enal?
4-(azepan-1-yl)dec-9-enal has a molecular weight of 251.41 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)dec-9-enal is sourced from PubChem (CID 57087013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).