1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one

C16H23NO — CID 102326610

IUPAC1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CC/C1=C/C=C\C=C/CC1
InChIInChI=1S/C16H23NO/c18-16-11-7-4-8-13-17(16)14-12-15-9-5-2-1-3-6-10-15/h1-3,5,9H,4,6-8,10-14H2/b3-1-,5-2-,15-9+
InChIKeySSIBGGGJSPRBMF-OLXQXLGRSA-N
MW245.37 g/mol
LogP3.61
Rot. Bonds3

About 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one

1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one (PubChem CID 102326610) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one
PubChem CID102326610
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CC/C1=C/C=C\C=C/CC1
InChIInChI=1S/C16H23NO/c18-16-11-7-4-8-13-17(16)14-12-15-9-5-2-1-3-6-10-15/h1-3,5,9H,4,6-8,10-14H2/b3-1-,5-2-,15-9+
InChIKeySSIBGGGJSPRBMF-OLXQXLGRSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one (CID 102326610) is 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one is O=C1CCCCCN1CC/C1=C/C=C\C=C/CC1.
What is the InChIKey of 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one?
The InChIKey is SSIBGGGJSPRBMF-OLXQXLGRSA-N. The full InChI is InChI=1S/C16H23NO/c18-16-11-7-4-8-13-17(16)14-12-15-9-5-2-1-3-6-10-15/h1-3,5,9H,4,6-8,10-14H2/b3-1-,5-2-,15-9+.
What are the key properties of 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one?
1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 102326610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).