(E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one

C16H27NO — CID 70990871

IUPAC(E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one
SMILESCCCCCCC(=O)/C=C/CC1=NCCCCC1
InChIInChI=1S/C16H27NO/c1-2-3-4-7-12-16(18)13-9-11-15-10-6-5-8-14-17-15/h9,13H,2-8,10-12,14H2,1H3/b13-9+
InChIKeyTZDZXVZKVRFHQD-UKTHLTGXSA-N
MW249.40 g/mol
LogP4.49
Rot. Bonds8

About (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one

(E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one (PubChem CID 70990871) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one.

Molecular Properties

Compound Name(E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one
PubChem CID70990871
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one
SMILESCCCCCCC(=O)/C=C/CC1=NCCCCC1
InChIInChI=1S/C16H27NO/c1-2-3-4-7-12-16(18)13-9-11-15-10-6-5-8-14-17-15/h9,13H,2-8,10-12,14H2,1H3/b13-9+
InChIKeyTZDZXVZKVRFHQD-UKTHLTGXSA-N
XLogP4.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one?
The IUPAC name of (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one (CID 70990871) is (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one.
What is the SMILES notation for (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one?
The canonical SMILES for (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one is CCCCCCC(=O)/C=C/CC1=NCCCCC1.
What is the InChIKey of (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one?
The InChIKey is TZDZXVZKVRFHQD-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-3-4-7-12-16(18)13-9-11-15-10-6-5-8-14-17-15/h9,13H,2-8,10-12,14H2,1H3/b13-9+.
What are the key properties of (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one?
(E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one has a molecular weight of 249.40 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)dec-2-en-4-one is sourced from PubChem (CID 70990871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).