3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal

C13H19NO — CID 146416812

IUPAC3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal
SMILESC=C1/C(CCC=O)=C\N(C)C/C=C\C1C
InChIInChI=1S/C13H19NO/c1-11-6-4-8-14(3)10-13(12(11)2)7-5-9-15/h4,6,9-11H,2,5,7-8H2,1,3H3/b6-4-,13-10-
InChIKeyBZLVBLKLCSXQGT-QGIBGKBZSA-N
MW205.30 g/mol
LogP2.54
Rot. Bonds3

About 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal

3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal (PubChem CID 146416812) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal.

Molecular Properties

Compound Name3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal
PubChem CID146416812
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal
SMILESC=C1/C(CCC=O)=C\N(C)C/C=C\C1C
InChIInChI=1S/C13H19NO/c1-11-6-4-8-14(3)10-13(12(11)2)7-5-9-15/h4,6,9-11H,2,5,7-8H2,1,3H3/b6-4-,13-10-
InChIKeyBZLVBLKLCSXQGT-QGIBGKBZSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal?
The IUPAC name of 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal (CID 146416812) is 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal.
What is the SMILES notation for 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal?
The canonical SMILES for 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal is C=C1/C(CCC=O)=C\N(C)C/C=C\C1C.
What is the InChIKey of 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal?
The InChIKey is BZLVBLKLCSXQGT-QGIBGKBZSA-N. The full InChI is InChI=1S/C13H19NO/c1-11-6-4-8-14(3)10-13(12(11)2)7-5-9-15/h4,6,9-11H,2,5,7-8H2,1,3H3/b6-4-,13-10-.
What are the key properties of 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal?
3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal has a molecular weight of 205.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,7Z)-1,5-dimethyl-6-methylidene-2,5-dihydroazocin-7-yl]propanal is sourced from PubChem (CID 146416812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).