(E)-non-2-enal

C18H32O2 — CID 160680674

IUPAC(E)-non-2-enal
SMILESCCCCCC/C=C/C=O.CCCCCC/C=C/C=O
InChIInChI=1S/2C9H16O/c2*1-2-3-4-5-6-7-8-9-10/h2*7-9H,2-6H2,1H3/b2*8-7+
InChIKeyROCGEVCZBBJDPU-ONYUMSKCSA-N
MW280.45 g/mol
LogP5.42
Rot. Bonds12

About (E)-non-2-enal

(E)-non-2-enal (PubChem CID 160680674) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (E)-non-2-enal.

Molecular Properties

Compound Name(E)-non-2-enal
PubChem CID160680674
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(E)-non-2-enal
SMILESCCCCCC/C=C/C=O.CCCCCC/C=C/C=O
InChIInChI=1S/2C9H16O/c2*1-2-3-4-5-6-7-8-9-10/h2*7-9H,2-6H2,1H3/b2*8-7+
InChIKeyROCGEVCZBBJDPU-ONYUMSKCSA-N
XLogP5.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.42
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'}

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Related Compounds

(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
icosa-2,4,6-trienal
CID 54359003
(2Z,4E)-heptadeca-2,4-dienal
CID 167495571
(2E,4E)-dodeca-2,4-dienal
CID 5367530
(2Z)-deca-2,4-dienal
CID 87792972
(22E)-heptatetraconta-22,24-diene
CID 56629131
(2E,13Z,24E)-hexacosa-2,13,24-trienedial
CID 24786697
(2E,10Z)-trideca-2,10-dienal
CID 129221038
deca-2,4-dienal;ethanol
CID 173139337

Frequently Asked Questions

What is the IUPAC name of (E)-non-2-enal?
The IUPAC name of (E)-non-2-enal (CID 160680674) is (E)-non-2-enal.
What is the SMILES notation for (E)-non-2-enal?
The canonical SMILES for (E)-non-2-enal is CCCCCC/C=C/C=O.CCCCCC/C=C/C=O.
What is the InChIKey of (E)-non-2-enal?
The InChIKey is ROCGEVCZBBJDPU-ONYUMSKCSA-N. The full InChI is InChI=1S/2C9H16O/c2*1-2-3-4-5-6-7-8-9-10/h2*7-9H,2-6H2,1H3/b2*8-7+.
What are the key properties of (E)-non-2-enal?
(E)-non-2-enal has a molecular weight of 280.45 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-non-2-enal is sourced from PubChem (CID 160680674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).