4,4,5,8-tetramethyl-3H-chromen-2-one

C13H16O2 — CID 605053

IUPAC4,4,5,8-tetramethyl-3H-chromen-2-one
SMILESCc1ccc(C)c2c1OC(=O)CC2(C)C
InChIInChI=1S/C13H16O2/c1-8-5-6-9(2)12-11(8)13(3,4)7-10(14)15-12/h5-6H,7H2,1-4H3
InChIKeyUHTAHKYQIHLJON-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.89
Rot. Bonds

About 4,4,5,8-tetramethyl-3H-chromen-2-one

4,4,5,8-tetramethyl-3H-chromen-2-one (PubChem CID 605053) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4,4,5,8-tetramethyl-3H-chromen-2-one.

Molecular Properties

Compound Name4,4,5,8-tetramethyl-3H-chromen-2-one
PubChem CID605053
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4,4,5,8-tetramethyl-3H-chromen-2-one
SMILESCc1ccc(C)c2c1OC(=O)CC2(C)C
InChIInChI=1S/C13H16O2/c1-8-5-6-9(2)12-11(8)13(3,4)7-10(14)15-12/h5-6H,7H2,1-4H3
InChIKeyUHTAHKYQIHLJON-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,8-tetramethyl-3H-chromen-2-one?
The IUPAC name of 4,4,5,8-tetramethyl-3H-chromen-2-one (CID 605053) is 4,4,5,8-tetramethyl-3H-chromen-2-one.
What is the SMILES notation for 4,4,5,8-tetramethyl-3H-chromen-2-one?
The canonical SMILES for 4,4,5,8-tetramethyl-3H-chromen-2-one is Cc1ccc(C)c2c1OC(=O)CC2(C)C.
What is the InChIKey of 4,4,5,8-tetramethyl-3H-chromen-2-one?
The InChIKey is UHTAHKYQIHLJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-5-6-9(2)12-11(8)13(3,4)7-10(14)15-12/h5-6H,7H2,1-4H3.
What are the key properties of 4,4,5,8-tetramethyl-3H-chromen-2-one?
4,4,5,8-tetramethyl-3H-chromen-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,8-tetramethyl-3H-chromen-2-one is sourced from PubChem (CID 605053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).