4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane

C19H33N — CID 90740726

IUPAC4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane
SMILESC=CC(=C(CC)C(=C)C)N1CCCC(CCCC)CC1
InChIInChI=1S/C19H33N/c1-6-9-11-17-12-10-14-20(15-13-17)19(8-3)18(7-2)16(4)5/h8,17H,3-4,6-7,9-15H2,1-2,5H3
InChIKeyFXTGYIXYODZAKD-UHFFFAOYSA-N
MW275.48 g/mol
LogP5.70
Rot. Bonds7

About 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane

4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane (PubChem CID 90740726) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane.

Molecular Properties

Compound Name4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane
PubChem CID90740726
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC Name4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane
SMILESC=CC(=C(CC)C(=C)C)N1CCCC(CCCC)CC1
InChIInChI=1S/C19H33N/c1-6-9-11-17-12-10-14-20(15-13-17)19(8-3)18(7-2)16(4)5/h8,17H,3-4,6-7,9-15H2,1-2,5H3
InChIKeyFXTGYIXYODZAKD-UHFFFAOYSA-N
XLogP5.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 55.70
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 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane?
The IUPAC name of 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane (CID 90740726) is 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane.
What is the SMILES notation for 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane?
The canonical SMILES for 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane is C=CC(=C(CC)C(=C)C)N1CCCC(CCCC)CC1.
What is the InChIKey of 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane?
The InChIKey is FXTGYIXYODZAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N/c1-6-9-11-17-12-10-14-20(15-13-17)19(8-3)18(7-2)16(4)5/h8,17H,3-4,6-7,9-15H2,1-2,5H3.
What are the key properties of 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane?
4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane has a molecular weight of 275.48 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane is sourced from PubChem (CID 90740726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).