1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate

C14H19ClO3 — CID 71145410

IUPAC1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
SMILESCC(C)COCC(C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClO3/c1-10(2)8-17-9-11(3)18-14(16)12-5-4-6-13(15)7-12/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJXJZKNZGIROSAQ-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.56
Rot. Bonds6

About 1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate

1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate (PubChem CID 71145410) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate.

Molecular Properties

Compound Name1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
PubChem CID71145410
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
SMILESCC(C)COCC(C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClO3/c1-10(2)8-17-9-11(3)18-14(16)12-5-4-6-13(15)7-12/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJXJZKNZGIROSAQ-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

1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate
CID 71145669
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145193
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446
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-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130
[(2S)-1-morpholin-4-ylpropan-2-yl] 3-chlorobenzoate
CID 807409
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate?
The IUPAC name of 1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate (CID 71145410) is 1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate.
What is the SMILES notation for 1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate?
The canonical SMILES for 1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate is CC(C)COCC(C)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate?
The InChIKey is JXJZKNZGIROSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-10(2)8-17-9-11(3)18-14(16)12-5-4-6-13(15)7-12/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate?
1-(2-methylpropoxy)propan-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-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate is sourced from PubChem (CID 71145410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).