[3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate

C18H24O6 — CID 20793483

IUPAC[3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate
SMILESC=COCOc1ccc(OC(=O)C(C)(C)CC)cc1OCOC=C
InChIInChI=1S/C18H24O6/c1-6-18(4,5)17(19)24-14-9-10-15(22-12-20-7-2)16(11-14)23-13-21-8-3/h7-11H,2-3,6,12-13H2,1,4-5H3
InChIKeyBNCIWOZUWMBXON-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.02
Rot. Bonds11

About [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate

[3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate (PubChem CID 20793483) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate
PubChem CID20793483
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name[3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate
SMILESC=COCOc1ccc(OC(=O)C(C)(C)CC)cc1OCOC=C
InChIInChI=1S/C18H24O6/c1-6-18(4,5)17(19)24-14-9-10-15(22-12-20-7-2)16(11-14)23-13-21-8-3/h7-11H,2-3,6,12-13H2,1,4-5H3
InChIKeyBNCIWOZUWMBXON-UHFFFAOYSA-N
XLogP4.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(ethenoxymethoxy)benzoate
CID 21036115
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate
CID 164747813
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate (CID 20793483) is [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate is C=COCOc1ccc(OC(=O)C(C)(C)CC)cc1OCOC=C.
What is the InChIKey of [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate?
The InChIKey is BNCIWOZUWMBXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-6-18(4,5)17(19)24-14-9-10-15(22-12-20-7-2)16(11-14)23-13-21-8-3/h7-11H,2-3,6,12-13H2,1,4-5H3.
What are the key properties of [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate?
[3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate has a molecular weight of 336.38 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 20793483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).