1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one

C15H16O2 — CID 105129051

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1OCCc2ccccc21
InChIInChI=1S/C15H16O2/c1-2-3-4-9-14(16)15-13-8-6-5-7-12(13)10-11-17-15/h5-8,15H,4,9-11H2,1H3
InChIKeyKYWRQGUQJWLZCZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.67
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one

1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one (PubChem CID 105129051) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one
PubChem CID105129051
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1OCCc2ccccc21
InChIInChI=1S/C15H16O2/c1-2-3-4-9-14(16)15-13-8-6-5-7-12(13)10-11-17-15/h5-8,15H,4,9-11H2,1H3
InChIKeyKYWRQGUQJWLZCZ-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.67
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-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105121305
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97245182

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one (CID 105129051) is 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one is CC#CCCC(=O)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one?
The InChIKey is KYWRQGUQJWLZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-2-3-4-9-14(16)15-13-8-6-5-7-12(13)10-11-17-15/h5-8,15H,4,9-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one?
1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one has a molecular weight of 228.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one is sourced from PubChem (CID 105129051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).