4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one

C13H14O3 — CID 143309874

IUPAC4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one
SMILESCc1c(O)c2cccc(C(C)C)c2oc1=O
InChIInChI=1S/C13H14O3/c1-7(2)9-5-4-6-10-11(14)8(3)13(15)16-12(9)10/h4-7,14H,1-3H3
InChIKeyVFNOSWJBCQIRSJ-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.93
Rot. Bonds1

About 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one

4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one (PubChem CID 143309874) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one
PubChem CID143309874
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one
SMILESCc1c(O)c2cccc(C(C)C)c2oc1=O
InChIInChI=1S/C13H14O3/c1-7(2)9-5-4-6-10-11(14)8(3)13(15)16-12(9)10/h4-7,14H,1-3H3
InChIKeyVFNOSWJBCQIRSJ-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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one?
The IUPAC name of 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one (CID 143309874) is 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one is Cc1c(O)c2cccc(C(C)C)c2oc1=O.
What is the InChIKey of 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one?
The InChIKey is VFNOSWJBCQIRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-7(2)9-5-4-6-10-11(14)8(3)13(15)16-12(9)10/h4-7,14H,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one?
4-hydroxy-3-methyl-8-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 4-hydroxy-3-methyl-8-propan-2-ylchromen-2-one is sourced from PubChem (CID 143309874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).