1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane

C16H27N — CID 139514350

IUPAC1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane
SMILESC=CC(=C)CCC(C(=C)C)N1CCCCCC1
InChIInChI=1S/C16H27N/c1-5-15(4)10-11-16(14(2)3)17-12-8-6-7-9-13-17/h5,16H,1-2,4,6-13H2,3H3
InChIKeyXYUIBORKAKPVBL-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.33
Rot. Bonds6

About 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane

1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane (PubChem CID 139514350) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane.

Molecular Properties

Compound Name1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane
PubChem CID139514350
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane
SMILESC=CC(=C)CCC(C(=C)C)N1CCCCCC1
InChIInChI=1S/C16H27N/c1-5-15(4)10-11-16(14(2)3)17-12-8-6-7-9-13-17/h5,16H,1-2,4,6-13H2,3H3
InChIKeyXYUIBORKAKPVBL-UHFFFAOYSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane 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

1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)piperidine
CID 139514338
1-[(3Z)-5-methylhexa-3,5-dien-2-yl]piperidine;propane
CID 142206747
methyl 4-hydroxy-2-piperidin-1-ylbutanoate
CID 105453618
1-methyl-4-[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl]piperazine
CID 146877130
2-(azepan-1-yl)pentanoic acid
CID 43866463
3-deuterio-2-methyl-6-methylideneocta-1,7-diene;2,3-dimethyl-6-methylideneocta-1,7-diene;7-methyl-3-methylideneocta-1,6-diene
CID 159612326
2-(azocan-1-yl)butanoic acid
CID 43808973
10-methyl-3-methylideneundec-1-ene
CID 144855567
1-penta-1,4-dien-3-ylpiperidine;hydrochloride
CID 173077168
7-methyl-3,6-dimethylideneoct-1-ene
CID 102247656
N,N-dimethyl-4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)oxybutan-1-amine
CID 155483699
(Z,4S)-4-pyrrolidin-1-ylhex-2-en-3-amine
CID 156896296

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane?
The IUPAC name of 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane (CID 139514350) is 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane.
What is the SMILES notation for 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane?
The canonical SMILES for 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane is C=CC(=C)CCC(C(=C)C)N1CCCCCC1.
What is the InChIKey of 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane?
The InChIKey is XYUIBORKAKPVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-5-15(4)10-11-16(14(2)3)17-12-8-6-7-9-13-17/h5,16H,1-2,4,6-13H2,3H3.
What are the key properties of 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane?
1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane has a molecular weight of 233.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azepane is sourced from PubChem (CID 139514350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).