3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one

C18H22O4 — CID 4575609

IUPAC3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
SMILESCCCCc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O
InChIInChI=1S/C18H22O4/c1-5-6-7-15-12(3)14-8-9-16(21-10-11(2)19)13(4)17(14)22-18(15)20/h8-9H,5-7,10H2,1-4H3
InChIKeyHTOSROIQTYBIIH-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.72
Rot. Bonds6

About 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one

3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one (PubChem CID 4575609) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one.

Molecular Properties

Compound Name3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
PubChem CID4575609
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
SMILESCCCCc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O
InChIInChI=1S/C18H22O4/c1-5-6-7-15-12(3)14-8-9-16(21-10-11(2)19)13(4)17(14)22-18(15)20/h8-9H,5-7,10H2,1-4H3
InChIKeyHTOSROIQTYBIIH-UHFFFAOYSA-N
XLogP3.72
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one
CID 2030183
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 7083781
(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
CID 11875871
7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
CID 163478234
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one?
The IUPAC name of 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one (CID 4575609) is 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one.
What is the SMILES notation for 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one?
The canonical SMILES for 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one is CCCCc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O.
What is the InChIKey of 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one?
The InChIKey is HTOSROIQTYBIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-6-7-15-12(3)14-8-9-16(21-10-11(2)19)13(4)17(14)22-18(15)20/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one?
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one has a molecular weight of 302.37 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one is sourced from PubChem (CID 4575609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).