2-heptoxy-1-(4-methylphenyl)ethanone

C16H24O2 — CID 43800117

IUPAC2-heptoxy-1-(4-methylphenyl)ethanone
SMILESCCCCCCCOCC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O2/c1-3-4-5-6-7-12-18-13-16(17)15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3
InChIKeyYDSFJHFDEJUOPB-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.16
Rot. Bonds9

About 2-heptoxy-1-(4-methylphenyl)ethanone

2-heptoxy-1-(4-methylphenyl)ethanone (PubChem CID 43800117) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-heptoxy-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-heptoxy-1-(4-methylphenyl)ethanone
PubChem CID43800117
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-heptoxy-1-(4-methylphenyl)ethanone
SMILESCCCCCCCOCC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O2/c1-3-4-5-6-7-12-18-13-16(17)15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3
InChIKeyYDSFJHFDEJUOPB-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.16
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

1-(4-ethylphenyl)-2-heptoxyethanone
CID 43800138
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
triacontyl 4-methylbenzoate
CID 151561667
2-butoxy-1-(4-propan-2-ylphenyl)ethanone
CID 43801215
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
2-but-3-enoxy-1-(4-methylphenyl)ethanone
CID 62029141
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
CID 174783288
2-(dibutylamino)-1-(4-methylphenyl)ethanone
CID 43219615
4-(2-propoxyacetyl)benzoic acid
CID 57076032
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694

Frequently Asked Questions

What is the IUPAC name of 2-heptoxy-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-heptoxy-1-(4-methylphenyl)ethanone (CID 43800117) is 2-heptoxy-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-heptoxy-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-heptoxy-1-(4-methylphenyl)ethanone is CCCCCCCOCC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-heptoxy-1-(4-methylphenyl)ethanone?
The InChIKey is YDSFJHFDEJUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-4-5-6-7-12-18-13-16(17)15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of 2-heptoxy-1-(4-methylphenyl)ethanone?
2-heptoxy-1-(4-methylphenyl)ethanone has a molecular weight of 248.37 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 43800117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).