(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate

C15H21ClO3 — CID 71145130

IUPAC(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
SMILESCCOCC(OC(=O)c1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C15H21ClO3/c1-5-18-10-13(15(2,3)4)19-14(17)11-7-6-8-12(16)9-11/h6-9,13H,5,10H2,1-4H3
InChIKeyFEZNYXGYZUHYIE-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.95
Rot. Bonds5

About (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate

(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate (PubChem CID 71145130) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
PubChem CID71145130
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
SMILESCCOCC(OC(=O)c1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C15H21ClO3/c1-5-18-10-13(15(2,3)4)19-14(17)11-7-6-8-12(16)9-11/h6-9,13H,5,10H2,1-4H3
InChIKeyFEZNYXGYZUHYIE-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate
CID 71145705
(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145193
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate
CID 71145669
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one
CID 116747032
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
(2-methoxy-1-phenylethyl) 3-chlorobenzoate
CID 90150998
3-(3-chlorobenzoyl)oxypentyl 3-chlorobenzoate
CID 23125966

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate?
The IUPAC name of (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate (CID 71145130) is (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate.
What is the SMILES notation for (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate?
The canonical SMILES for (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate is CCOCC(OC(=O)c1cccc(Cl)c1)C(C)(C)C.
What is the InChIKey of (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate?
The InChIKey is FEZNYXGYZUHYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-5-18-10-13(15(2,3)4)19-14(17)11-7-6-8-12(16)9-11/h6-9,13H,5,10H2,1-4H3.
What are the key properties of (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate?
(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate has a molecular weight of 284.78 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate is sourced from PubChem (CID 71145130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).