[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate

C16H23ClO3 — CID 71145669

IUPAC[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate
SMILESCC(C)COCC(OC(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H23ClO3/c1-11(2)9-19-10-15(12(3)4)20-16(18)13-6-5-7-14(17)8-13/h5-8,11-12,15H,9-10H2,1-4H3
InChIKeyCFMGGDBSCLKPGR-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.19
Rot. Bonds7

About [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate

[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate (PubChem CID 71145669) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate
PubChem CID71145669
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate
SMILESCC(C)COCC(OC(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H23ClO3/c1-11(2)9-19-10-15(12(3)4)20-16(18)13-6-5-7-14(17)8-13/h5-8,11-12,15H,9-10H2,1-4H3
InChIKeyCFMGGDBSCLKPGR-UHFFFAOYSA-N
XLogP4.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145193
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130
(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate
CID 71145705
[(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
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate?
The IUPAC name of [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate (CID 71145669) is [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate.
What is the SMILES notation for [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate?
The canonical SMILES for [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate is CC(C)COCC(OC(=O)c1cccc(Cl)c1)C(C)C.
What is the InChIKey of [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate?
The InChIKey is CFMGGDBSCLKPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-11(2)9-19-10-15(12(3)4)20-16(18)13-6-5-7-14(17)8-13/h5-8,11-12,15H,9-10H2,1-4H3.
What are the key properties of [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate?
[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate has a molecular weight of 298.81 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate is sourced from PubChem (CID 71145669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).