4,4-dimethyl-7,8-dihydro-6H-chromen-5-one

C11H14O2 — CID 90113209

IUPAC4,4-dimethyl-7,8-dihydro-6H-chromen-5-one
SMILESCC1(C)C=COC2=C1C(=O)CCC2
InChIInChI=1S/C11H14O2/c1-11(2)6-7-13-9-5-3-4-8(12)10(9)11/h6-7H,3-5H2,1-2H3
InChIKeyUPCMZKPPWQFNAK-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.56
Rot. Bonds

About 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one

4,4-dimethyl-7,8-dihydro-6H-chromen-5-one (PubChem CID 90113209) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one.

Molecular Properties

Compound Name4,4-dimethyl-7,8-dihydro-6H-chromen-5-one
PubChem CID90113209
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4,4-dimethyl-7,8-dihydro-6H-chromen-5-one
SMILESCC1(C)C=COC2=C1C(=O)CCC2
InChIInChI=1S/C11H14O2/c1-11(2)6-7-13-9-5-3-4-8(12)10(9)11/h6-7H,3-5H2,1-2H3
InChIKeyUPCMZKPPWQFNAK-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one?
The IUPAC name of 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one (CID 90113209) is 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one.
What is the SMILES notation for 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one?
The canonical SMILES for 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one is CC1(C)C=COC2=C1C(=O)CCC2.
What is the InChIKey of 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one?
The InChIKey is UPCMZKPPWQFNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-11(2)6-7-13-9-5-3-4-8(12)10(9)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one?
4,4-dimethyl-7,8-dihydro-6H-chromen-5-one has a molecular weight of 178.23 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7,8-dihydro-6H-chromen-5-one is sourced from PubChem (CID 90113209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).