1-hexa-3,5-dienylazepane

C12H21N — CID 150959521

IUPAC1-hexa-3,5-dienylazepane
SMILESC=CC=CCCN1CCCCCC1
InChIInChI=1S/C12H21N/c1-2-3-4-7-10-13-11-8-5-6-9-12-13/h2-4H,1,5-12H2
InChIKeyLLUKSDSSLFSAPA-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.99
Rot. Bonds4

About 1-hexa-3,5-dienylazepane

1-hexa-3,5-dienylazepane (PubChem CID 150959521) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-hexa-3,5-dienylazepane.

Molecular Properties

Compound Name1-hexa-3,5-dienylazepane
PubChem CID150959521
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-hexa-3,5-dienylazepane
SMILESC=CC=CCCN1CCCCCC1
InChIInChI=1S/C12H21N/c1-2-3-4-7-10-13-11-8-5-6-9-12-13/h2-4H,1,5-12H2
InChIKeyLLUKSDSSLFSAPA-UHFFFAOYSA-N
XLogP2.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexa-3,5-dienylazepane?
The IUPAC name of 1-hexa-3,5-dienylazepane (CID 150959521) is 1-hexa-3,5-dienylazepane.
What is the SMILES notation for 1-hexa-3,5-dienylazepane?
The canonical SMILES for 1-hexa-3,5-dienylazepane is C=CC=CCCN1CCCCCC1.
What is the InChIKey of 1-hexa-3,5-dienylazepane?
The InChIKey is LLUKSDSSLFSAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-4-7-10-13-11-8-5-6-9-12-13/h2-4H,1,5-12H2.
What are the key properties of 1-hexa-3,5-dienylazepane?
1-hexa-3,5-dienylazepane has a molecular weight of 179.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-3,5-dienylazepane is sourced from PubChem (CID 150959521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).