3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine

C13H23NO — CID 177319745

IUPAC3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine
SMILESCNCCC/C1=C(\C)CCC/C=C(/C)O1
InChIInChI=1S/C13H23NO/c1-11-7-4-5-8-12(2)15-13(11)9-6-10-14-3/h8,14H,4-7,9-10H2,1-3H3/b12-8-,13-11-
InChIKeyZROZPQFJVNCZBU-SWVSOIPVSA-N
MW209.33 g/mol
LogP3.36
Rot. Bonds4

About 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine

3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine (PubChem CID 177319745) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine
PubChem CID177319745
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine
SMILESCNCCC/C1=C(\C)CCC/C=C(/C)O1
InChIInChI=1S/C13H23NO/c1-11-7-4-5-8-12(2)15-13(11)9-6-10-14-3/h8,14H,4-7,9-10H2,1-3H3/b12-8-,13-11-
InChIKeyZROZPQFJVNCZBU-SWVSOIPVSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine (CID 177319745) is 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine is CNCCC/C1=C(\C)CCC/C=C(/C)O1.
What is the InChIKey of 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine?
The InChIKey is ZROZPQFJVNCZBU-SWVSOIPVSA-N. The full InChI is InChI=1S/C13H23NO/c1-11-7-4-5-8-12(2)15-13(11)9-6-10-14-3/h8,14H,4-7,9-10H2,1-3H3/b12-8-,13-11-.
What are the key properties of 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine?
3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine has a molecular weight of 209.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 177319745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).