decanal;1-phenylethanone

C18H28O2 — CID 161488656

IUPACdecanal;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCCCCCCCC=O
InChIInChI=1S/C10H20O.C8H8O/c1-2-3-4-5-6-7-8-9-10-11;1-7(9)8-5-3-2-4-6-8/h10H,2-9H2,1H3;2-6H,1H3
InChIKeyWFHTXMLMHMQLKE-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.22
Rot. Bonds9

About decanal;1-phenylethanone

decanal;1-phenylethanone (PubChem CID 161488656) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is decanal;1-phenylethanone.

Molecular Properties

Compound Namedecanal;1-phenylethanone
PubChem CID161488656
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namedecanal;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCCCCCCCC=O
InChIInChI=1S/C10H20O.C8H8O/c1-2-3-4-5-6-7-8-9-10-11;1-7(9)8-5-3-2-4-6-8/h10H,2-9H2,1H3;2-6H,1H3
InChIKeyWFHTXMLMHMQLKE-UHFFFAOYSA-N
XLogP5.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.22
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'}

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Related Compounds

hexane;1-phenylethanone
CID 160797049
diphenylmethanone;heptanal;heptan-1-ol
CID 158829151
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CID 87947916
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
8-(3-acetylphenyl)octanal
CID 177486037
decanal;decane
CID 157361056
hexanal;(2-nitrophenyl)-phenylmethanone
CID 174285873
N-decylidenebenzamide
CID 90984528
5-phenacylidenenonanal
CID 71404073
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
iron;1-phenylethanone
CID 70488357

Frequently Asked Questions

What is the IUPAC name of decanal;1-phenylethanone?
The IUPAC name of decanal;1-phenylethanone (CID 161488656) is decanal;1-phenylethanone.
What is the SMILES notation for decanal;1-phenylethanone?
The canonical SMILES for decanal;1-phenylethanone is CC(=O)c1ccccc1.CCCCCCCCCC=O.
What is the InChIKey of decanal;1-phenylethanone?
The InChIKey is WFHTXMLMHMQLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C8H8O/c1-2-3-4-5-6-7-8-9-10-11;1-7(9)8-5-3-2-4-6-8/h10H,2-9H2,1H3;2-6H,1H3.
What are the key properties of decanal;1-phenylethanone?
decanal;1-phenylethanone has a molecular weight of 276.42 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decanal;1-phenylethanone is sourced from PubChem (CID 161488656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).