1-(2-pentoxyphenyl)ethanone

C13H18O2 — CID 23579

IUPAC1-(2-pentoxyphenyl)ethanone
SMILESCCCCCOc1ccccc1C(C)=O
InChIInChI=1S/C13H18O2/c1-3-4-7-10-15-13-9-6-5-8-12(13)11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyDHDSALKEOLDSSE-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.46
Rot. Bonds6

About 1-(2-pentoxyphenyl)ethanone

1-(2-pentoxyphenyl)ethanone (PubChem CID 23579) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(2-pentoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-pentoxyphenyl)ethanone
PubChem CID23579
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name1-(2-pentoxyphenyl)ethanone
SMILESCCCCCOc1ccccc1C(C)=O
InChIInChI=1S/C13H18O2/c1-3-4-7-10-15-13-9-6-5-8-12(13)11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyDHDSALKEOLDSSE-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-pentoxyphenyl)ethanone?
The IUPAC name of 1-(2-pentoxyphenyl)ethanone (CID 23579) is 1-(2-pentoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-pentoxyphenyl)ethanone?
The canonical SMILES for 1-(2-pentoxyphenyl)ethanone is CCCCCOc1ccccc1C(C)=O.
What is the InChIKey of 1-(2-pentoxyphenyl)ethanone?
The InChIKey is DHDSALKEOLDSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-7-10-15-13-9-6-5-8-12(13)11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of 1-(2-pentoxyphenyl)ethanone?
1-(2-pentoxyphenyl)ethanone has a molecular weight of 206.29 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pentoxyphenyl)ethanone is sourced from PubChem (CID 23579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).