2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one

C15H24O3 — CID 90111636

IUPAC2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCOC1CC(CC(C)C)C2=C(CCCC2=O)O1
InChIInChI=1S/C15H24O3/c1-4-17-14-9-11(8-10(2)3)15-12(16)6-5-7-13(15)18-14/h10-11,14H,4-9H2,1-3H3
InChIKeyREKQOVFAJLRMJN-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.44
Rot. Bonds4

About 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one

2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 90111636) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID90111636
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCOC1CC(CC(C)C)C2=C(CCCC2=O)O1
InChIInChI=1S/C15H24O3/c1-4-17-14-9-11(8-10(2)3)15-12(16)6-5-7-13(15)18-14/h10-11,14H,4-9H2,1-3H3
InChIKeyREKQOVFAJLRMJN-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one (CID 90111636) is 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one is CCOC1CC(CC(C)C)C2=C(CCCC2=O)O1.
What is the InChIKey of 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is REKQOVFAJLRMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-17-14-9-11(8-10(2)3)15-12(16)6-5-7-13(15)18-14/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 252.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 90111636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).