1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone

C18H27NO — CID 137459177

IUPAC1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone
SMILESC=C/C=C\C(=C/C=C)C1(CC)CCCCN(C(C)=O)C1
InChIInChI=1S/C18H27NO/c1-5-8-12-17(11-6-2)18(7-3)13-9-10-14-19(15-18)16(4)20/h5-6,8,11-12H,1-2,7,9-10,13-15H2,3-4H3/b12-8-,17-11+
InChIKeyVFOQKAJOGRVYLD-JLBVGMENSA-N
MW273.42 g/mol
LogP4.27
Rot. Bonds5

About 1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone

1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone (PubChem CID 137459177) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone
PubChem CID137459177
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone
SMILESC=C/C=C\C(=C/C=C)C1(CC)CCCCN(C(C)=O)C1
InChIInChI=1S/C18H27NO/c1-5-8-12-17(11-6-2)18(7-3)13-9-10-14-19(15-18)16(4)20/h5-6,8,11-12H,1-2,7,9-10,13-15H2,3-4H3/b12-8-,17-11+
InChIKeyVFOQKAJOGRVYLD-JLBVGMENSA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.27
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-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone?
The IUPAC name of 1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone (CID 137459177) is 1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone is C=C/C=C\C(=C/C=C)C1(CC)CCCCN(C(C)=O)C1.
What is the InChIKey of 1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone?
The InChIKey is VFOQKAJOGRVYLD-JLBVGMENSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-8-12-17(11-6-2)18(7-3)13-9-10-14-19(15-18)16(4)20/h5-6,8,11-12H,1-2,7,9-10,13-15H2,3-4H3/b12-8-,17-11+.
What are the key properties of 1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone?
1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone has a molecular weight of 273.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]azepan-1-yl]ethanone is sourced from PubChem (CID 137459177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).