1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one

C18H24O5 — CID 139727215

IUPAC1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one
SMILESCOc1cc(C=CC(=O)C(C)(C)C)cc(OC)c1OCC1CO1
InChIInChI=1S/C18H24O5/c1-18(2,3)16(19)7-6-12-8-14(20-4)17(15(9-12)21-5)23-11-13-10-22-13/h6-9,13H,10-11H2,1-5H3
InChIKeyHOZWCWFTIBIBHI-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.11
Rot. Bonds7

About 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one

1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one (PubChem CID 139727215) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one
PubChem CID139727215
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one
SMILESCOc1cc(C=CC(=O)C(C)(C)C)cc(OC)c1OCC1CO1
InChIInChI=1S/C18H24O5/c1-18(2,3)16(19)7-6-12-8-14(20-4)17(15(9-12)21-5)23-11-13-10-22-13/h6-9,13H,10-11H2,1-5H3
InChIKeyHOZWCWFTIBIBHI-UHFFFAOYSA-N
XLogP3.11
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one
CID 102029680
(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-ol
CID 177209420
2-[[4-[(E)-2-[4-(ethoxymethoxy)-3,5-dimethoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]methyl]oxirane
CID 145103096
3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate
CID 170181346
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
2-[[2,6-dimethoxy-4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 118245779
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
5-[(2,6-dimethoxy-4-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298871
4-dimethoxyphosphoryl-1-(4-hydroxy-3,5-dimethoxyphenyl)-4-methylpent-1-en-3-one
CID 85121259
2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 163716705
[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol
CID 166921870
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one (CID 139727215) is 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one is COc1cc(C=CC(=O)C(C)(C)C)cc(OC)c1OCC1CO1.
What is the InChIKey of 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one?
The InChIKey is HOZWCWFTIBIBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-18(2,3)16(19)7-6-12-8-14(20-4)17(15(9-12)21-5)23-11-13-10-22-13/h6-9,13H,10-11H2,1-5H3.
What are the key properties of 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one?
1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one has a molecular weight of 320.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 139727215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).