2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one

C14H22O3 — CID 90112681

IUPAC2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCC1CC(OCC)OC2=C1C(=O)CCC2
InChIInChI=1S/C14H22O3/c1-3-6-10-9-13(16-4-2)17-12-8-5-7-11(15)14(10)12/h10,13H,3-9H2,1-2H3
InChIKeyWWNDYQABJKXPMJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.19
Rot. Bonds4

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

2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 90112681) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID90112681
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCC1CC(OCC)OC2=C1C(=O)CCC2
InChIInChI=1S/C14H22O3/c1-3-6-10-9-13(16-4-2)17-12-8-5-7-11(15)14(10)12/h10,13H,3-9H2,1-2H3
InChIKeyWWNDYQABJKXPMJ-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 90112681) is 2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one is CCCC1CC(OCC)OC2=C1C(=O)CCC2.
What is the InChIKey of 2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is WWNDYQABJKXPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-6-10-9-13(16-4-2)17-12-8-5-7-11(15)14(10)12/h10,13H,3-9H2,1-2H3.
What are the key properties of 2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one?
2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 238.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 90112681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).