6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one

C14H16O3 — CID 636576

IUPAC6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one
SMILESCc1cc2c(C(C)C)c(O)cc(C)c2oc1=O
InChIInChI=1S/C14H16O3/c1-7(2)12-10-5-9(4)14(16)17-13(10)8(3)6-11(12)15/h5-7,15H,1-4H3
InChIKeyVAOZKYYIOZFKKZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.24
Rot. Bonds1

About 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one

6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one (PubChem CID 636576) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one
PubChem CID636576
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one
SMILESCc1cc2c(C(C)C)c(O)cc(C)c2oc1=O
InChIInChI=1S/C14H16O3/c1-7(2)12-10-5-9(4)14(16)17-13(10)8(3)6-11(12)15/h5-7,15H,1-4H3
InChIKeyVAOZKYYIOZFKKZ-UHFFFAOYSA-N
XLogP3.24
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.24
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 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one?
The IUPAC name of 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one (CID 636576) is 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one.
What is the SMILES notation for 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one?
The canonical SMILES for 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one is Cc1cc2c(C(C)C)c(O)cc(C)c2oc1=O.
What is the InChIKey of 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one?
The InChIKey is VAOZKYYIOZFKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-7(2)12-10-5-9(4)14(16)17-13(10)8(3)6-11(12)15/h5-7,15H,1-4H3.
What are the key properties of 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one?
6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one has a molecular weight of 232.28 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one is sourced from PubChem (CID 636576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).