1-phenylmethoxyheptan-3-one

C14H20O2 — CID 131115309

IUPAC1-phenylmethoxyheptan-3-one
SMILESCCCCC(=O)CCOCc1ccccc1
InChIInChI=1S/C14H20O2/c1-2-3-9-14(15)10-11-16-12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3
InChIKeyOKUDHXLFMDXWOM-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.35
Rot. Bonds8

About 1-phenylmethoxyheptan-3-one

1-phenylmethoxyheptan-3-one (PubChem CID 131115309) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name1-phenylmethoxyheptan-3-one
PubChem CID131115309
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-phenylmethoxyheptan-3-one
SMILESCCCCC(=O)CCOCc1ccccc1
InChIInChI=1S/C14H20O2/c1-2-3-9-14(15)10-11-16-12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3
InChIKeyOKUDHXLFMDXWOM-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.35
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

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CID 7651
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CID 23367
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CID 31219
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CID 62341
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CID 142266
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CID 17236
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CID 10873
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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxyheptan-3-one?
The IUPAC name of 1-phenylmethoxyheptan-3-one (CID 131115309) is 1-phenylmethoxyheptan-3-one.
What is the SMILES notation for 1-phenylmethoxyheptan-3-one?
The canonical SMILES for 1-phenylmethoxyheptan-3-one is CCCCC(=O)CCOCc1ccccc1.
What is the InChIKey of 1-phenylmethoxyheptan-3-one?
The InChIKey is OKUDHXLFMDXWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-3-9-14(15)10-11-16-12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3.
What are the key properties of 1-phenylmethoxyheptan-3-one?
1-phenylmethoxyheptan-3-one has a molecular weight of 220.31 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxyheptan-3-one is sourced from PubChem (CID 131115309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).