3-heptoxy-1-phenylpropan-1-one

C16H24O2 — CID 116692052

IUPAC3-heptoxy-1-phenylpropan-1-one
SMILESCCCCCCCOCCC(=O)c1ccccc1
InChIInChI=1S/C16H24O2/c1-2-3-4-5-9-13-18-14-12-16(17)15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
InChIKeyNVBUMKLUNCALIO-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.25
Rot. Bonds10

About 3-heptoxy-1-phenylpropan-1-one

3-heptoxy-1-phenylpropan-1-one (PubChem CID 116692052) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-heptoxy-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-heptoxy-1-phenylpropan-1-one
PubChem CID116692052
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-heptoxy-1-phenylpropan-1-one
SMILESCCCCCCCOCCC(=O)c1ccccc1
InChIInChI=1S/C16H24O2/c1-2-3-4-5-9-13-18-14-12-16(17)15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
InChIKeyNVBUMKLUNCALIO-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.25
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

benzoic acid;1-pentoxypentane
CID 70815519
1-phenylheptadecan-1-one
CID 577626
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
2-nonoxyethyl benzoate
CID 140608587
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
ethane;1-phenylpentan-1-one
CID 143728184
1-pentoxypentane;1-phenylethenylbenzene
CID 174459575
1-phenyl-3-(3-piperidin-1-yloctoxy)propan-1-one
CID 54538092
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-1-phenylpropan-1-one?
The IUPAC name of 3-heptoxy-1-phenylpropan-1-one (CID 116692052) is 3-heptoxy-1-phenylpropan-1-one.
What is the SMILES notation for 3-heptoxy-1-phenylpropan-1-one?
The canonical SMILES for 3-heptoxy-1-phenylpropan-1-one is CCCCCCCOCCC(=O)c1ccccc1.
What is the InChIKey of 3-heptoxy-1-phenylpropan-1-one?
The InChIKey is NVBUMKLUNCALIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-2-3-4-5-9-13-18-14-12-16(17)15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3.
What are the key properties of 3-heptoxy-1-phenylpropan-1-one?
3-heptoxy-1-phenylpropan-1-one has a molecular weight of 248.37 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-1-phenylpropan-1-one is sourced from PubChem (CID 116692052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).