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

C10H14O2 — CID 11105719

IUPAC2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC1CCC2=C(CCCC2=O)O1
InChIInChI=1S/C10H14O2/c1-7-5-6-8-9(11)3-2-4-10(8)12-7/h7H,2-6H2,1H3
InChIKeyYJLBDKPJLLOXEJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.19
Rot. Bonds

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

2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 11105719) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID11105719
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC1CCC2=C(CCCC2=O)O1
InChIInChI=1S/C10H14O2/c1-7-5-6-8-9(11)3-2-4-10(8)12-7/h7H,2-6H2,1H3
InChIKeyYJLBDKPJLLOXEJ-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 11105719) is 2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is CC1CCC2=C(CCCC2=O)O1.
What is the InChIKey of 2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is YJLBDKPJLLOXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-5-6-8-9(11)3-2-4-10(8)12-7/h7H,2-6H2,1H3.
What are the key properties of 2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 166.22 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 11105719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).