(E)-3-(azocan-1-yl)prop-2-enal

C10H17NO — CID 177399343

IUPAC(E)-3-(azocan-1-yl)prop-2-enal
SMILESO=C/C=C/N1CCCCCCC1
InChIInChI=1S/C10H17NO/c12-10-6-9-11-7-4-2-1-3-5-8-11/h6,9-10H,1-5,7-8H2/b9-6+
InChIKeyLNBVDLOCIUMSDH-RMKNXTFCSA-N
MW167.25 g/mol
LogP1.97
Rot. Bonds2

About (E)-3-(azocan-1-yl)prop-2-enal

(E)-3-(azocan-1-yl)prop-2-enal (PubChem CID 177399343) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (E)-3-(azocan-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(azocan-1-yl)prop-2-enal
PubChem CID177399343
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(E)-3-(azocan-1-yl)prop-2-enal
SMILESO=C/C=C/N1CCCCCCC1
InChIInChI=1S/C10H17NO/c12-10-6-9-11-7-4-2-1-3-5-8-11/h6,9-10H,1-5,7-8H2/b9-6+
InChIKeyLNBVDLOCIUMSDH-RMKNXTFCSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(azocan-1-yl)prop-2-enal?
The IUPAC name of (E)-3-(azocan-1-yl)prop-2-enal (CID 177399343) is (E)-3-(azocan-1-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(azocan-1-yl)prop-2-enal?
The canonical SMILES for (E)-3-(azocan-1-yl)prop-2-enal is O=C/C=C/N1CCCCCCC1.
What is the InChIKey of (E)-3-(azocan-1-yl)prop-2-enal?
The InChIKey is LNBVDLOCIUMSDH-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H17NO/c12-10-6-9-11-7-4-2-1-3-5-8-11/h6,9-10H,1-5,7-8H2/b9-6+.
What are the key properties of (E)-3-(azocan-1-yl)prop-2-enal?
(E)-3-(azocan-1-yl)prop-2-enal has a molecular weight of 167.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(azocan-1-yl)prop-2-enal is sourced from PubChem (CID 177399343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).