4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one

C11H16O2 — CID 78065641

IUPAC4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one
SMILESCC1CCC2=C(C1)OC(=O)CC2C
InChIInChI=1S/C11H16O2/c1-7-3-4-9-8(2)6-11(12)13-10(9)5-7/h7-8H,3-6H2,1-2H3
InChIKeyAFACMDHLLZRDNA-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.64
Rot. Bonds

About 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one

4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one (PubChem CID 78065641) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one.

Molecular Properties

Compound Name4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one
PubChem CID78065641
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one
SMILESCC1CCC2=C(C1)OC(=O)CC2C
InChIInChI=1S/C11H16O2/c1-7-3-4-9-8(2)6-11(12)13-10(9)5-7/h7-8H,3-6H2,1-2H3
InChIKeyAFACMDHLLZRDNA-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one?
The IUPAC name of 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one (CID 78065641) is 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one.
What is the SMILES notation for 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one?
The canonical SMILES for 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one is CC1CCC2=C(C1)OC(=O)CC2C.
What is the InChIKey of 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one?
The InChIKey is AFACMDHLLZRDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-3-4-9-8(2)6-11(12)13-10(9)5-7/h7-8H,3-6H2,1-2H3.
What are the key properties of 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one?
4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3,4,5,6,7,8-hexahydrochromen-2-one is sourced from PubChem (CID 78065641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).