(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate

C14H19ClO3 — CID 71145193

IUPAC(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
SMILESCCOCC(OC(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C14H19ClO3/c1-4-17-9-13(10(2)3)18-14(16)11-6-5-7-12(15)8-11/h5-8,10,13H,4,9H2,1-3H3
InChIKeyLLBVJFAKKGTCEI-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.56
Rot. Bonds6

About (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate

(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate (PubChem CID 71145193) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
PubChem CID71145193
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
SMILESCCOCC(OC(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C14H19ClO3/c1-4-17-9-13(10(2)3)18-14(16)11-6-5-7-12(15)8-11/h5-8,10,13H,4,9H2,1-3H3
InChIKeyLLBVJFAKKGTCEI-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate
CID 71145669
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate
CID 71145705
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
CID 97239053

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate?
The IUPAC name of (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate (CID 71145193) is (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate.
What is the SMILES notation for (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate?
The canonical SMILES for (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate is CCOCC(OC(=O)c1cccc(Cl)c1)C(C)C.
What is the InChIKey of (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate?
The InChIKey is LLBVJFAKKGTCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-4-17-9-13(10(2)3)18-14(16)11-6-5-7-12(15)8-11/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate?
(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate has a molecular weight of 270.76 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate is sourced from PubChem (CID 71145193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).