1-(4-ethylphenyl)-2-heptoxyethanone

C17H26O2 — CID 43800138

IUPAC1-(4-ethylphenyl)-2-heptoxyethanone
SMILESCCCCCCCOCC(=O)c1ccc(CC)cc1
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-13-19-14-17(18)16-11-9-15(4-2)10-12-16/h9-12H,3-8,13-14H2,1-2H3
InChIKeyYYMLQEAAWXBVMB-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.42
Rot. Bonds10

About 1-(4-ethylphenyl)-2-heptoxyethanone

1-(4-ethylphenyl)-2-heptoxyethanone (PubChem CID 43800138) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-heptoxyethanone.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-heptoxyethanone
PubChem CID43800138
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-(4-ethylphenyl)-2-heptoxyethanone
SMILESCCCCCCCOCC(=O)c1ccc(CC)cc1
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-13-19-14-17(18)16-11-9-15(4-2)10-12-16/h9-12H,3-8,13-14H2,1-2H3
InChIKeyYYMLQEAAWXBVMB-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxy-1-(4-methylphenyl)ethanone
CID 43800117
1-(4-ethylphenyl)-2-(2-propoxyethoxy)ethanone
CID 63684932
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
1-(4-ethylphenyl)-2-(2-phenylethoxy)ethanone
CID 43800835
2-but-3-enoxy-1-(4-ethylphenyl)ethanone
CID 62031033
2-butoxy-1-(4-propan-2-ylphenyl)ethanone
CID 43801215
4-ethoxy-1-(4-ethylphenyl)butan-1-one
CID 105085940
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
2-hexoxyethyl 4-butylbenzoate
CID 140608518
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-heptoxyethanone?
The IUPAC name of 1-(4-ethylphenyl)-2-heptoxyethanone (CID 43800138) is 1-(4-ethylphenyl)-2-heptoxyethanone.
What is the SMILES notation for 1-(4-ethylphenyl)-2-heptoxyethanone?
The canonical SMILES for 1-(4-ethylphenyl)-2-heptoxyethanone is CCCCCCCOCC(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-heptoxyethanone?
The InChIKey is YYMLQEAAWXBVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-6-7-8-13-19-14-17(18)16-11-9-15(4-2)10-12-16/h9-12H,3-8,13-14H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-2-heptoxyethanone?
1-(4-ethylphenyl)-2-heptoxyethanone has a molecular weight of 262.39 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-heptoxyethanone is sourced from PubChem (CID 43800138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).