7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one

C21H28O3 — CID 44789775

IUPAC7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one
SMILESC=CC(C)Oc1ccc2c(C)c(CCCCCC)c(=O)oc2c1C
InChIInChI=1S/C21H28O3/c1-6-8-9-10-11-18-15(4)17-12-13-19(23-14(3)7-2)16(5)20(17)24-21(18)22/h7,12-14H,2,6,8-11H2,1,3-5H3
InChIKeyIOPAAAMLOWSFGO-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.49
Rot. Bonds8

About 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one

7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one (PubChem CID 44789775) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one.

Molecular Properties

Compound Name7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one
PubChem CID44789775
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one
SMILESC=CC(C)Oc1ccc2c(C)c(CCCCCC)c(=O)oc2c1C
InChIInChI=1S/C21H28O3/c1-6-8-9-10-11-18-15(4)17-12-13-19(23-14(3)7-2)16(5)20(17)24-21(18)22/h7,12-14H,2,6,8-11H2,1,3-5H3
InChIKeyIOPAAAMLOWSFGO-UHFFFAOYSA-N
XLogP5.49
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
CID 3470497
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
CID 3849242
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one
CID 2030183
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
CID 11875871
ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
CID 2915646
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102

Frequently Asked Questions

What is the IUPAC name of 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one?
The IUPAC name of 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one (CID 44789775) is 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one.
What is the SMILES notation for 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one?
The canonical SMILES for 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one is C=CC(C)Oc1ccc2c(C)c(CCCCCC)c(=O)oc2c1C.
What is the InChIKey of 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one?
The InChIKey is IOPAAAMLOWSFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-6-8-9-10-11-18-15(4)17-12-13-19(23-14(3)7-2)16(5)20(17)24-21(18)22/h7,12-14H,2,6,8-11H2,1,3-5H3.
What are the key properties of 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one?
7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one has a molecular weight of 328.45 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one is sourced from PubChem (CID 44789775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).