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

C13H20O2 — CID 146182265

IUPAC7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one
SMILESCCC1(C)C=C2OC(=O)CC(C)C2CC1
InChIInChI=1S/C13H20O2/c1-4-13(3)6-5-10-9(2)7-12(14)15-11(10)8-13/h8-10H,4-7H2,1-3H3
InChIKeyAZYXBMGFJVKNRJ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.28
Rot. Bonds1

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

7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one (PubChem CID 146182265) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one
PubChem CID146182265
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one
SMILESCCC1(C)C=C2OC(=O)CC(C)C2CC1
InChIInChI=1S/C13H20O2/c1-4-13(3)6-5-10-9(2)7-12(14)15-11(10)8-13/h8-10H,4-7H2,1-3H3
InChIKeyAZYXBMGFJVKNRJ-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one?
The IUPAC name of 7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one (CID 146182265) is 7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one.
What is the SMILES notation for 7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one?
The canonical SMILES for 7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one is CCC1(C)C=C2OC(=O)CC(C)C2CC1.
What is the InChIKey of 7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one?
The InChIKey is AZYXBMGFJVKNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-13(3)6-5-10-9(2)7-12(14)15-11(10)8-13/h8-10H,4-7H2,1-3H3.
What are the key properties of 7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one?
7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-chromen-2-one is sourced from PubChem (CID 146182265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).