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

C13H20O2 — CID 170742891

IUPAC2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCC1OC2=C(C(=O)CCC2)C(C)C1C
InChIInChI=1S/C13H20O2/c1-4-11-8(2)9(3)13-10(14)6-5-7-12(13)15-11/h8-9,11H,4-7H2,1-3H3
InChIKeyANHYXXHXZWKTKP-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds1

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

2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 170742891) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID170742891
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCC1OC2=C(C(=O)CCC2)C(C)C1C
InChIInChI=1S/C13H20O2/c1-4-11-8(2)9(3)13-10(14)6-5-7-12(13)15-11/h8-9,11H,4-7H2,1-3H3
InChIKeyANHYXXHXZWKTKP-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 170742891) is 2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one is CCC1OC2=C(C(=O)CCC2)C(C)C1C.
What is the InChIKey of 2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is ANHYXXHXZWKTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-11-8(2)9(3)13-10(14)6-5-7-12(13)15-11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one?
2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 208.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 170742891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).