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

C16H22O2 — CID 65409121

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)C1CCOc2ccccc21
InChIInChI=1S/C16H22O2/c1-3-6-12(2)11-15(17)13-9-10-18-16-8-5-4-7-14(13)16/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3
InChIKeyRPINOOUAEJWNSN-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.95
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one (PubChem CID 65409121) 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)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one
PubChem CID65409121
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)C1CCOc2ccccc21
InChIInChI=1S/C16H22O2/c1-3-6-12(2)11-15(17)13-9-10-18-16-8-5-4-7-14(13)16/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3
InChIKeyRPINOOUAEJWNSN-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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-methylpentan-1-one
CID 55227243
2-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 63709217
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
CID 65409112
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
1-(3,4-dihydro-2H-chromen-4-yl)-2-(5-ethylthiophen-2-yl)ethanone
CID 65407954
2-(3,4-dihydro-2H-chromen-4-ylamino)-N-pentan-2-ylpropanamide
CID 60722358
N-(3-amino-2-methylpropyl)-3,4-dihydro-2H-chromene-4-carboxamide;hydrochloride
CID 119996124
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
1-(3,4-dihydro-2H-chromen-4-yl)-3-hydroxyhexan-2-one
CID 103454025
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
2-(3,4-dihydro-2H-chromen-4-ylamino)-N-pentan-2-ylacetamide
CID 60693874
1-(3,4-dihydro-2H-chromen-4-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 65407389

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one (CID 65409121) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one is CCCC(C)CC(=O)C1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one?
The InChIKey is RPINOOUAEJWNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-6-12(2)11-15(17)13-9-10-18-16-8-5-4-7-14(13)16/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one?
1-(3,4-dihydro-2H-chromen-4-yl)-3-methylhexan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.95, 5 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)-3-methylhexan-1-one is sourced from PubChem (CID 65409121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).