4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one

C15H22O2 — CID 170742894

IUPAC4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCC1CC(C=C(C)C)OC2=C1C(=O)CCC2
InChIInChI=1S/C15H22O2/c1-4-11-9-12(8-10(2)3)17-14-7-5-6-13(16)15(11)14/h8,11-12H,4-7,9H2,1-3H3
InChIKeyFBTQVGVIRHWHAM-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.77
Rot. Bonds2

About 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one

4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 170742894) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID170742894
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCC1CC(C=C(C)C)OC2=C1C(=O)CCC2
InChIInChI=1S/C15H22O2/c1-4-11-9-12(8-10(2)3)17-14-7-5-6-13(16)15(11)14/h8,11-12H,4-7,9H2,1-3H3
InChIKeyFBTQVGVIRHWHAM-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one (CID 170742894) is 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one is CCC1CC(C=C(C)C)OC2=C1C(=O)CCC2.
What is the InChIKey of 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is FBTQVGVIRHWHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-11-9-12(8-10(2)3)17-14-7-5-6-13(16)15(11)14/h8,11-12H,4-7,9H2,1-3H3.
What are the key properties of 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 234.34 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methylprop-1-enyl)-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 170742894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).