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

C14H22O2 — CID 170742868

IUPAC2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCC1OC2=C(C(=O)CCC2)C(CC)C1C
InChIInChI=1S/C14H22O2/c1-4-10-9(3)12(5-2)16-13-8-6-7-11(15)14(10)13/h9-10,12H,4-8H2,1-3H3
InChIKeyQVOCONHGCNZTAE-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds2

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

2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 170742868) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID170742868
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCC1OC2=C(C(=O)CCC2)C(CC)C1C
InChIInChI=1S/C14H22O2/c1-4-10-9(3)12(5-2)16-13-8-6-7-11(15)14(10)13/h9-10,12H,4-8H2,1-3H3
InChIKeyQVOCONHGCNZTAE-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 170742868) is 2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is CCC1OC2=C(C(=O)CCC2)C(CC)C1C.
What is the InChIKey of 2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is QVOCONHGCNZTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-10-9(3)12(5-2)16-13-8-6-7-11(15)14(10)13/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 222.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 170742868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).