3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one

C17H24O3 — CID 44715284

IUPAC3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one
SMILESCC(=O)C(C)C1OC(CCO)c2cc(C)ccc2C1C
InChIInChI=1S/C17H24O3/c1-10-5-6-14-12(3)17(11(2)13(4)19)20-16(7-8-18)15(14)9-10/h5-6,9,11-12,16-18H,7-8H2,1-4H3
InChIKeyBQFJLNBRBAHACW-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.15
Rot. Bonds4

About 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one

3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one (PubChem CID 44715284) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one
PubChem CID44715284
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one
SMILESCC(=O)C(C)C1OC(CCO)c2cc(C)ccc2C1C
InChIInChI=1S/C17H24O3/c1-10-5-6-14-12(3)17(11(2)13(4)19)20-16(7-8-18)15(14)9-10/h5-6,9,11-12,16-18H,7-8H2,1-4H3
InChIKeyBQFJLNBRBAHACW-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one?
The IUPAC name of 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one (CID 44715284) is 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one?
The canonical SMILES for 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one is CC(=O)C(C)C1OC(CCO)c2cc(C)ccc2C1C.
What is the InChIKey of 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one?
The InChIKey is BQFJLNBRBAHACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-10-5-6-14-12(3)17(11(2)13(4)19)20-16(7-8-18)15(14)9-10/h5-6,9,11-12,16-18H,7-8H2,1-4H3.
What are the key properties of 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one?
3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one is sourced from PubChem (CID 44715284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).