1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one

C15H16O2 — CID 104803319

IUPAC1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H16O2/c1-2-3-4-8-14(16)13-10-12-7-5-6-9-15(12)17-11-13/h5-7,9,13H,4,8,10-11H2,1H3
InChIKeyVLNZCBBMBCEHFI-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.61
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one

1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one (PubChem CID 104803319) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one
PubChem CID104803319
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H16O2/c1-2-3-4-8-14(16)13-10-12-7-5-6-9-15(12)17-11-13/h5-7,9,13H,4,8,10-11H2,1H3
InChIKeyVLNZCBBMBCEHFI-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one
CID 104803537
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
1-(3,4-dihydro-2H-chromen-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65408168
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
1-(3,4-dihydro-2H-chromen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 65407021
1-cyclopropylhex-4-yn-1-one
CID 63351582
2-(2-amino-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone
CID 65407017
N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64867410
N-(3-cyanopropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63589285
2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid
CID 79265135

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one (CID 104803319) is 1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one is CC#CCCC(=O)C1COc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one?
The InChIKey is VLNZCBBMBCEHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-2-3-4-8-14(16)13-10-12-7-5-6-9-15(12)17-11-13/h5-7,9,13H,4,8,10-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one?
1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one has a molecular weight of 228.29 g/mol, XLogP of 2.61, 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-2H-chromen-3-yl)hex-4-yn-1-one is sourced from PubChem (CID 104803319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).