7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one

C13H14O3 — CID 76852877

IUPAC7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one
SMILESCc1c(O)ccc2c(C(C)C)cc(=O)oc12
InChIInChI=1S/C13H14O3/c1-7(2)10-6-12(15)16-13-8(3)11(14)5-4-9(10)13/h4-7,14H,1-3H3
InChIKeyXIEDGLKVAYCXKB-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.93
Rot. Bonds1

About 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one

7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one (PubChem CID 76852877) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one
PubChem CID76852877
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one
SMILESCc1c(O)ccc2c(C(C)C)cc(=O)oc12
InChIInChI=1S/C13H14O3/c1-7(2)10-6-12(15)16-13-8(3)11(14)5-4-9(10)13/h4-7,14H,1-3H3
InChIKeyXIEDGLKVAYCXKB-UHFFFAOYSA-N
XLogP2.93
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-7-hydroxy-8-methylchromen-2-one
CID 59814860
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
7-methyl-4-propan-2-ylchromen-2-one
CID 89182688
8,8-dimethyl-4-propan-2-ylpyrano[2,3-f]chromen-2-one
CID 10825913
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846124
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926182
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 46551841
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one?
The IUPAC name of 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one (CID 76852877) is 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one?
The canonical SMILES for 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one is Cc1c(O)ccc2c(C(C)C)cc(=O)oc12.
What is the InChIKey of 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one?
The InChIKey is XIEDGLKVAYCXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-7(2)10-6-12(15)16-13-8(3)11(14)5-4-9(10)13/h4-7,14H,1-3H3.
What are the key properties of 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one?
7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one has a molecular weight of 218.25 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one is sourced from PubChem (CID 76852877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).