4-methylpentan-2-yl 3-chlorobenzoate

C13H17ClO2 — CID 91716229

IUPAC4-methylpentan-2-yl 3-chlorobenzoate
SMILESCC(C)CC(C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-9(2)7-10(3)16-13(15)11-5-4-6-12(14)8-11/h4-6,8-10H,7H2,1-3H3
InChIKeyNODVZAWIUXDGOW-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.93
Rot. Bonds4

About 4-methylpentan-2-yl 3-chlorobenzoate

4-methylpentan-2-yl 3-chlorobenzoate (PubChem CID 91716229) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-methylpentan-2-yl 3-chlorobenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 3-chlorobenzoate
PubChem CID91716229
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name4-methylpentan-2-yl 3-chlorobenzoate
SMILESCC(C)CC(C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-9(2)7-10(3)16-13(15)11-5-4-6-12(14)8-11/h4-6,8-10H,7H2,1-3H3
InChIKeyNODVZAWIUXDGOW-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
4-methylpentan-2-yl 3-(aminomethyl)benzoate
CID 61278416
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446
[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate
CID 71145669
1-(4-methylpiperazin-1-yl)propan-2-yl 3-chlorobenzoate
CID 3152962
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
[(2S)-1-morpholin-4-ylpropan-2-yl] 3-chlorobenzoate
CID 807409
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
[(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

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 3-chlorobenzoate?
The IUPAC name of 4-methylpentan-2-yl 3-chlorobenzoate (CID 91716229) is 4-methylpentan-2-yl 3-chlorobenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 3-chlorobenzoate?
The canonical SMILES for 4-methylpentan-2-yl 3-chlorobenzoate is CC(C)CC(C)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of 4-methylpentan-2-yl 3-chlorobenzoate?
The InChIKey is NODVZAWIUXDGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9(2)7-10(3)16-13(15)11-5-4-6-12(14)8-11/h4-6,8-10H,7H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 3-chlorobenzoate?
4-methylpentan-2-yl 3-chlorobenzoate has a molecular weight of 240.73 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 3-chlorobenzoate is sourced from PubChem (CID 91716229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).