3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol

C17H26O3 — CID 18725475

IUPAC3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol
SMILESC/C=C/COc1cc(C)c(OC(C)C(C)(C)O)c(C)c1
InChIInChI=1S/C17H26O3/c1-7-8-9-19-15-10-12(2)16(13(3)11-15)20-14(4)17(5,6)18/h7-8,10-11,14,18H,9H2,1-6H3/b8-7+
InChIKeyGAPXKVLYIJCGHV-BQYQJAHWSA-N
MW278.39 g/mol
LogP3.80
Rot. Bonds6

About 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol

3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol (PubChem CID 18725475) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol
PubChem CID18725475
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol
SMILESC/C=C/COc1cc(C)c(OC(C)C(C)(C)O)c(C)c1
InChIInChI=1S/C17H26O3/c1-7-8-9-19-15-10-12(2)16(13(3)11-15)20-14(4)17(5,6)18/h7-8,10-11,14,18H,9H2,1-6H3/b8-7+
InChIKeyGAPXKVLYIJCGHV-BQYQJAHWSA-N
XLogP3.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 59905189
(E)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 22962501
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 91200593
(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine
CID 22962648
(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
CID 91544857
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane
CID 90985926
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 158594605
(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine
CID 90713845
1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 159806082
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol?
The IUPAC name of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol (CID 18725475) is 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol is C/C=C/COc1cc(C)c(OC(C)C(C)(C)O)c(C)c1.
What is the InChIKey of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol?
The InChIKey is GAPXKVLYIJCGHV-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H26O3/c1-7-8-9-19-15-10-12(2)16(13(3)11-15)20-14(4)17(5,6)18/h7-8,10-11,14,18H,9H2,1-6H3/b8-7+.
What are the key properties of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol?
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol has a molecular weight of 278.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 18725475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).