1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one

C21H30O5 — CID 57379195

IUPAC1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C21H30O5/c1-6-14(3)20(24)19-16(23)11-15(22)12-17(19)25-10-9-13(2)7-8-18-21(4,5)26-18/h9,11-12,14,18,22-23H,6-8,10H2,1-5H3/b13-9+
InChIKeyWTBGLDKRTSLNSU-UKTHLTGXSA-N
MW362.47 g/mol
LogP4.61
Rot. Bonds9

About 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one

1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one (PubChem CID 57379195) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one
PubChem CID57379195
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C21H30O5/c1-6-14(3)20(24)19-16(23)11-15(22)12-17(19)25-10-9-13(2)7-8-18-21(4,5)26-18/h9,11-12,14,18,22-23H,6-8,10H2,1-5H3/b13-9+
InChIKeyWTBGLDKRTSLNSU-UKTHLTGXSA-N
XLogP4.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one?
The IUPAC name of 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one (CID 57379195) is 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one is CCC(C)C(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one?
The InChIKey is WTBGLDKRTSLNSU-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-14(3)20(24)19-16(23)11-15(22)12-17(19)25-10-9-13(2)7-8-18-21(4,5)26-18/h9,11-12,14,18,22-23H,6-8,10H2,1-5H3/b13-9+.
What are the key properties of 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one?
1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one has a molecular weight of 362.47 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one is sourced from PubChem (CID 57379195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).