1-(4-phenyloxan-4-yl)hex-4-yn-1-one

C17H20O2 — CID 104803194

IUPAC1-(4-phenyloxan-4-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C17H20O2/c1-2-3-5-10-16(18)17(11-13-19-14-12-17)15-8-6-4-7-9-15/h4,6-9H,5,10-14H2,1H3
InChIKeyVZZLXXQBCNHMHZ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.11
Rot. Bonds4

About 1-(4-phenyloxan-4-yl)hex-4-yn-1-one

1-(4-phenyloxan-4-yl)hex-4-yn-1-one (PubChem CID 104803194) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-(4-phenyloxan-4-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(4-phenyloxan-4-yl)hex-4-yn-1-one
PubChem CID104803194
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name1-(4-phenyloxan-4-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C17H20O2/c1-2-3-5-10-16(18)17(11-13-19-14-12-17)15-8-6-4-7-9-15/h4,6-9H,5,10-14H2,1H3
InChIKeyVZZLXXQBCNHMHZ-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.11
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-(4-phenylpiperidin-4-yl)hex-4-yn-1-one
CID 116561927
5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one
CID 83157696
2-phenyl-1-(4-phenyloxan-4-yl)ethanone
CID 63082189
1-(1-phenylcyclobutyl)pent-3-yn-1-one
CID 63078433
2-(1-methylpyrazol-3-yl)-1-(4-phenyloxan-4-yl)ethanone
CID 82869926
4-methyl-1-(1-phenylcyclopentyl)pent-4-en-1-one
CID 114473546
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide
CID 90549908
1-(1-phenylcyclopentyl)propan-1-one
CID 63080096
4-(2-methylphenyl)oxane-4-carboxylic acid
CID 18524018
ethyl 4-oxo-4-(1-phenylcyclopropyl)butanoate
CID 66323170
1-(1-hydroxy-4-phenylpiperidin-4-yl)butan-1-one
CID 91605385

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyloxan-4-yl)hex-4-yn-1-one?
The IUPAC name of 1-(4-phenyloxan-4-yl)hex-4-yn-1-one (CID 104803194) is 1-(4-phenyloxan-4-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(4-phenyloxan-4-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(4-phenyloxan-4-yl)hex-4-yn-1-one is CC#CCCC(=O)C1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-(4-phenyloxan-4-yl)hex-4-yn-1-one?
The InChIKey is VZZLXXQBCNHMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-3-5-10-16(18)17(11-13-19-14-12-17)15-8-6-4-7-9-15/h4,6-9H,5,10-14H2,1H3.
What are the key properties of 1-(4-phenyloxan-4-yl)hex-4-yn-1-one?
1-(4-phenyloxan-4-yl)hex-4-yn-1-one has a molecular weight of 256.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyloxan-4-yl)hex-4-yn-1-one is sourced from PubChem (CID 104803194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).