1-phenoxyethenyl 2,2-dimethylbutanoate

C14H18O3 — CID 59935191

IUPAC1-phenoxyethenyl 2,2-dimethylbutanoate
SMILESC=C(OC(=O)C(C)(C)CC)Oc1ccccc1
InChIInChI=1S/C14H18O3/c1-5-14(3,4)13(15)17-11(2)16-12-9-7-6-8-10-12/h6-10H,2,5H2,1,3-4H3
InChIKeyAXVDFEJMNQXSPN-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.52
Rot. Bonds5

About 1-phenoxyethenyl 2,2-dimethylbutanoate

1-phenoxyethenyl 2,2-dimethylbutanoate (PubChem CID 59935191) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-phenoxyethenyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-phenoxyethenyl 2,2-dimethylbutanoate
PubChem CID59935191
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-phenoxyethenyl 2,2-dimethylbutanoate
SMILESC=C(OC(=O)C(C)(C)CC)Oc1ccccc1
InChIInChI=1S/C14H18O3/c1-5-14(3,4)13(15)17-11(2)16-12-9-7-6-8-10-12/h6-10H,2,5H2,1,3-4H3
InChIKeyAXVDFEJMNQXSPN-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
CID 159582066
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
phenyl propanoate
CID 161258381
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
CID 161494205
CID 161494205
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
1-methoxyethenoxybenzene
CID 57063667
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659

Frequently Asked Questions

What is the IUPAC name of 1-phenoxyethenyl 2,2-dimethylbutanoate?
The IUPAC name of 1-phenoxyethenyl 2,2-dimethylbutanoate (CID 59935191) is 1-phenoxyethenyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-phenoxyethenyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-phenoxyethenyl 2,2-dimethylbutanoate is C=C(OC(=O)C(C)(C)CC)Oc1ccccc1.
What is the InChIKey of 1-phenoxyethenyl 2,2-dimethylbutanoate?
The InChIKey is AXVDFEJMNQXSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-14(3,4)13(15)17-11(2)16-12-9-7-6-8-10-12/h6-10H,2,5H2,1,3-4H3.
What are the key properties of 1-phenoxyethenyl 2,2-dimethylbutanoate?
1-phenoxyethenyl 2,2-dimethylbutanoate has a molecular weight of 234.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyethenyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59935191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).