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

C16H22O2 — CID 114977062

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
SMILESCC(C)C(C)C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C16H22O2/c1-11(2)12(3)15(17)10-16-14-7-5-4-6-13(14)8-9-18-16/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyHDDNMIQBEBLINJ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.55
Rot. Bonds4

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

1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one (PubChem CID 114977062) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
PubChem CID114977062
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
SMILESCC(C)C(C)C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C16H22O2/c1-11(2)12(3)15(17)10-16-14-7-5-4-6-13(14)8-9-18-16/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyHDDNMIQBEBLINJ-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one
CID 116553580
1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one
CID 116709067
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide
CID 119584702
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide;hydrochloride
CID 119584701
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide
CID 99234418
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
CID 104875344
1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
CID 114984047
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116584943

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one (CID 114977062) is 1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one is CC(C)C(C)C(=O)CC1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one?
The InChIKey is HDDNMIQBEBLINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)12(3)15(17)10-16-14-7-5-4-6-13(14)8-9-18-16/h4-7,11-12,16H,8-10H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one?
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.55, 4 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)-3,4-dimethylpentan-2-one is sourced from PubChem (CID 114977062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).