2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one

C11H16O2 — CID 15618511

IUPAC2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
SMILESCC1(C)CCC2=C(CCCC2=O)O1
InChIInChI=1S/C11H16O2/c1-11(2)7-6-8-9(12)4-3-5-10(8)13-11/h3-7H2,1-2H3
InChIKeyCJNBPLSUXNOMEN-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.58
Rot. Bonds

About 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one

2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one (PubChem CID 15618511) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one.

Molecular Properties

Compound Name2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
PubChem CID15618511
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
SMILESCC1(C)CCC2=C(CCCC2=O)O1
InChIInChI=1S/C11H16O2/c1-11(2)7-6-8-9(12)4-3-5-10(8)13-11/h3-7H2,1-2H3
InChIKeyCJNBPLSUXNOMEN-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
The IUPAC name of 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one (CID 15618511) is 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one.
What is the SMILES notation for 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
The canonical SMILES for 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one is CC1(C)CCC2=C(CCCC2=O)O1.
What is the InChIKey of 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
The InChIKey is CJNBPLSUXNOMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)7-6-8-9(12)4-3-5-10(8)13-11/h3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one has a molecular weight of 180.25 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one is sourced from PubChem (CID 15618511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).