1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one

C18H29NO — CID 67843559

IUPAC1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one
SMILESCCC(=O)C1=CC(C2C=CCCCCC2)NCCCC1
InChIInChI=1S/C18H29NO/c1-2-18(20)16-12-8-9-13-19-17(14-16)15-10-6-4-3-5-7-11-15/h6,10,14-15,17,19H,2-5,7-9,11-13H2,1H3
InChIKeyWPQFAWHRGFAVPA-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.17
Rot. Bonds3

About 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one

1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one (PubChem CID 67843559) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one
PubChem CID67843559
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one
SMILESCCC(=O)C1=CC(C2C=CCCCCC2)NCCCC1
InChIInChI=1S/C18H29NO/c1-2-18(20)16-12-8-9-13-19-17(14-16)15-10-6-4-3-5-7-11-15/h6,10,14-15,17,19H,2-5,7-9,11-13H2,1H3
InChIKeyWPQFAWHRGFAVPA-UHFFFAOYSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one?
The IUPAC name of 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one (CID 67843559) is 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one.
What is the SMILES notation for 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one?
The canonical SMILES for 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one is CCC(=O)C1=CC(C2C=CCCCCC2)NCCCC1.
What is the InChIKey of 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one?
The InChIKey is WPQFAWHRGFAVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-2-18(20)16-12-8-9-13-19-17(14-16)15-10-6-4-3-5-7-11-15/h6,10,14-15,17,19H,2-5,7-9,11-13H2,1H3.
What are the key properties of 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one?
1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one has a molecular weight of 275.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one is sourced from PubChem (CID 67843559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).