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

C16H22O2 — CID 104771801

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one
SMILESCCCC(=O)CCCC1CCOc2ccccc21
InChIInChI=1S/C16H22O2/c1-2-6-14(17)8-5-7-13-11-12-18-16-10-4-3-9-15(13)16/h3-4,9-10,13H,2,5-8,11-12H2,1H3
InChIKeyALLXHOMAFCBDCN-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.09
Rot. Bonds6

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

1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one (PubChem CID 104771801) 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)heptan-4-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one
PubChem CID104771801
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one
SMILESCCCC(=O)CCCC1CCOc2ccccc21
InChIInChI=1S/C16H22O2/c1-2-6-14(17)8-5-7-13-11-12-18-16-10-4-3-9-15(13)16/h3-4,9-10,13H,2,5-8,11-12H2,1H3
InChIKeyALLXHOMAFCBDCN-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)pentan-2-one
CID 104769754
4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid
CID 104772494
1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-one
CID 104769879
1-(3,4-dihydro-2H-chromen-4-yl)nonan-2-one
CID 115798863
5-(3,4-dihydro-2H-chromen-4-yl)pentan-2-ol
CID 104771921
6-amino-1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-one
CID 116571971
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-ol
CID 104769238
4-(3,4-dihydro-2H-chromen-4-yl)-1-iodobutan-1-amine
CID 118889673
1-(3,4-dihydro-2H-chromen-4-yl)-3-(dimethylamino)propan-2-one
CID 104769876
2-(3,4-dihydro-2H-chromen-4-yl)ethanamine;hydrochloride
CID 175798234

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one (CID 104771801) is 1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one is CCCC(=O)CCCC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one?
The InChIKey is ALLXHOMAFCBDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-6-14(17)8-5-7-13-11-12-18-16-10-4-3-9-15(13)16/h3-4,9-10,13H,2,5-8,11-12H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one?
1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one has a molecular weight of 246.35 g/mol, XLogP of 4.09, 6 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)heptan-4-one is sourced from PubChem (CID 104771801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).