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

C15H24O3 — CID 90143507

IUPAC4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCC1CC(OCC)OC2=C1C(=O)CCC2
InChIInChI=1S/C15H24O3/c1-3-5-7-11-10-14(17-4-2)18-13-9-6-8-12(16)15(11)13/h11,14H,3-10H2,1-2H3
InChIKeyDTFLBYDJYWPLTR-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.58
Rot. Bonds5

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

4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 90143507) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID90143507
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCC1CC(OCC)OC2=C1C(=O)CCC2
InChIInChI=1S/C15H24O3/c1-3-5-7-11-10-14(17-4-2)18-13-9-6-8-12(16)15(11)13/h11,14H,3-10H2,1-2H3
InChIKeyDTFLBYDJYWPLTR-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one (CID 90143507) is 4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one is CCCCC1CC(OCC)OC2=C1C(=O)CCC2.
What is the InChIKey of 4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is DTFLBYDJYWPLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-5-7-11-10-14(17-4-2)18-13-9-6-8-12(16)15(11)13/h11,14H,3-10H2,1-2H3.
What are the key properties of 4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one?
4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 252.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 90143507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).