1-phenoxyoct-6-yn-3-one

C14H16O2 — CID 104803011

IUPAC1-phenoxyoct-6-yn-3-one
SMILESCC#CCCC(=O)CCOc1ccccc1
InChIInChI=1S/C14H16O2/c1-2-3-5-8-13(15)11-12-16-14-9-6-4-7-10-14/h4,6-7,9-10H,5,8,11-12H2,1H3
InChIKeyILZQBJSMVPHSDJ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.83
Rot. Bonds6

About 1-phenoxyoct-6-yn-3-one

1-phenoxyoct-6-yn-3-one (PubChem CID 104803011) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-phenoxyoct-6-yn-3-one.

Molecular Properties

Compound Name1-phenoxyoct-6-yn-3-one
PubChem CID104803011
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-phenoxyoct-6-yn-3-one
SMILESCC#CCCC(=O)CCOc1ccccc1
InChIInChI=1S/C14H16O2/c1-2-3-5-8-13(15)11-12-16-14-9-6-4-7-10-14/h4,6-7,9-10H,5,8,11-12H2,1H3
InChIKeyILZQBJSMVPHSDJ-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxyhexan-3-one
CID 60797707
1-methoxy-5-phenoxypentan-3-one
CID 114998471
1-phenoxytridecan-3-one
CID 63411817
5-methyl-1-phenoxyhex-5-en-3-one
CID 79180149
1,1,1-trifluoro-5-phenoxypentan-3-one
CID 94504736
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
propyl 3-phenoxypropanoate
CID 43389568
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
1-cyclobutyl-4-phenoxybutan-2-one
CID 65458336
methyl N-(3-phenoxypropanoyl)carbamate
CID 15317639
1-hydroxy-1-phenylhept-5-yn-2-one
CID 22013177

Frequently Asked Questions

What is the IUPAC name of 1-phenoxyoct-6-yn-3-one?
The IUPAC name of 1-phenoxyoct-6-yn-3-one (CID 104803011) is 1-phenoxyoct-6-yn-3-one.
What is the SMILES notation for 1-phenoxyoct-6-yn-3-one?
The canonical SMILES for 1-phenoxyoct-6-yn-3-one is CC#CCCC(=O)CCOc1ccccc1.
What is the InChIKey of 1-phenoxyoct-6-yn-3-one?
The InChIKey is ILZQBJSMVPHSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-2-3-5-8-13(15)11-12-16-14-9-6-4-7-10-14/h4,6-7,9-10H,5,8,11-12H2,1H3.
What are the key properties of 1-phenoxyoct-6-yn-3-one?
1-phenoxyoct-6-yn-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyoct-6-yn-3-one is sourced from PubChem (CID 104803011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).