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

C16H22O2 — CID 65409112

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)C1CCOc2ccccc21
InChIInChI=1S/C16H22O2/c1-16(2,3)10-8-14(17)12-9-11-18-15-7-5-4-6-13(12)15/h4-7,12H,8-11H2,1-3H3
InChIKeyRBXRCGFAJXHAHH-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.95
Rot. Bonds3

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

1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one (PubChem CID 65409112) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
PubChem CID65409112
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)C1CCOc2ccccc21
InChIInChI=1S/C16H22O2/c1-16(2,3)10-8-14(17)12-9-11-18-15-7-5-4-6-13(12)15/h4-7,12H,8-11H2,1-3H3
InChIKeyRBXRCGFAJXHAHH-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
2-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 63709217
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methylphenyl)propan-1-one
CID 63710119
1-(3,4-dihydro-2H-chromen-4-yl)-2-(5-ethylthiophen-2-yl)ethanone
CID 65407954
1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one
CID 65409121
N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64992086
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
(4S)-N-(3,3-dimethylbutyl)-3,4-dihydro-2H-chromen-4-amine
CID 94276035
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 79663387
1-(3,4-dihydro-2H-chromen-4-yl)-2-methylpentan-1-one
CID 55227243
N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide
CID 55225504
2-(3-bromophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 65408731

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one (CID 65409112) is 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)C1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one?
The InChIKey is RBXRCGFAJXHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,3)10-8-14(17)12-9-11-18-15-7-5-4-6-13(12)15/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one?
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.95, 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-4-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 65409112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).