(E)-non-2-enal;oct-1-en-3-one

C17H30O2 — CID 140527205

IUPAC(E)-non-2-enal;oct-1-en-3-one
SMILESC=CC(=O)CCCCC.CCCCCC/C=C/C=O
InChIInChI=1S/C9H16O.C8H14O/c1-2-3-4-5-6-7-8-9-10;1-3-5-6-7-8(9)4-2/h7-9H,2-6H2,1H3;4H,2-3,5-7H2,1H3/b8-7+;
InChIKeyZDLCFJWSKGCWOE-USRGLUTNSA-N
MW266.43 g/mol
LogP5.03
Rot. Bonds11

About (E)-non-2-enal;oct-1-en-3-one

(E)-non-2-enal;oct-1-en-3-one (PubChem CID 140527205) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is (E)-non-2-enal;oct-1-en-3-one.

Molecular Properties

Compound Name(E)-non-2-enal;oct-1-en-3-one
PubChem CID140527205
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name(E)-non-2-enal;oct-1-en-3-one
SMILESC=CC(=O)CCCCC.CCCCCC/C=C/C=O
InChIInChI=1S/C9H16O.C8H14O/c1-2-3-4-5-6-7-8-9-10;1-3-5-6-7-8(9)4-2/h7-9H,2-6H2,1H3;4H,2-3,5-7H2,1H3/b8-7+;
InChIKeyZDLCFJWSKGCWOE-USRGLUTNSA-N
XLogP5.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-non-2-enal;oct-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-oxodeca-2,9-dienal
CID 88506212
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
(E)-non-2-enal
CID 160680674
(E)-non-2-enal
CID 5283335
(E)-dec-2-enal
CID 5283345
dodec-2-enal;(E)-hex-2-enal
CID 159709120
pentadeca-2,7-dienal
CID 140791013
9-oxododec-2-enal
CID 175604885
(8E,10E)-dodeca-1,8,10-trien-3-one
CID 11769109
N-prop-2-enoyloctadec-9-enamide
CID 173156357
10-oxododec-2-enal
CID 175604866

Frequently Asked Questions

What is the IUPAC name of (E)-non-2-enal;oct-1-en-3-one?
The IUPAC name of (E)-non-2-enal;oct-1-en-3-one (CID 140527205) is (E)-non-2-enal;oct-1-en-3-one.
What is the SMILES notation for (E)-non-2-enal;oct-1-en-3-one?
The canonical SMILES for (E)-non-2-enal;oct-1-en-3-one is C=CC(=O)CCCCC.CCCCCC/C=C/C=O.
What is the InChIKey of (E)-non-2-enal;oct-1-en-3-one?
The InChIKey is ZDLCFJWSKGCWOE-USRGLUTNSA-N. The full InChI is InChI=1S/C9H16O.C8H14O/c1-2-3-4-5-6-7-8-9-10;1-3-5-6-7-8(9)4-2/h7-9H,2-6H2,1H3;4H,2-3,5-7H2,1H3/b8-7+;.
What are the key properties of (E)-non-2-enal;oct-1-en-3-one?
(E)-non-2-enal;oct-1-en-3-one has a molecular weight of 266.43 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-non-2-enal;oct-1-en-3-one is sourced from PubChem (CID 140527205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).