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

C13H17ClO3 — CID 71145551

IUPAC(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
SMILESCOCC(OC(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C13H17ClO3/c1-9(2)12(8-16-3)17-13(15)10-5-4-6-11(14)7-10/h4-7,9,12H,8H2,1-3H3
InChIKeyQSXXLTYYVJJROD-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.17
Rot. Bonds5

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

(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate (PubChem CID 71145551) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is (1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
PubChem CID71145551
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
SMILESCOCC(OC(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C13H17ClO3/c1-9(2)12(8-16-3)17-13(15)10-5-4-6-11(14)7-10/h4-7,9,12H,8H2,1-3H3
InChIKeyQSXXLTYYVJJROD-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.17
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-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145193
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925
(2-methoxy-1-phenylethyl) 3-chlorobenzoate
CID 90150998
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
CID 97239053
[(2R,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
CID 97239051
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130
methyl 3-chlorobenzenecarboperoxoate
CID 118256511

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate?
The IUPAC name of (1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate (CID 71145551) is (1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate.
What is the SMILES notation for (1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate?
The canonical SMILES for (1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate is COCC(OC(=O)c1cccc(Cl)c1)C(C)C.
What is the InChIKey of (1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate?
The InChIKey is QSXXLTYYVJJROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-9(2)12(8-16-3)17-13(15)10-5-4-6-11(14)7-10/h4-7,9,12H,8H2,1-3H3.
What are the key properties of (1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate?
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate has a molecular weight of 256.73 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate is sourced from PubChem (CID 71145551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).