[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate

C13H13ClO4 — CID 155531830

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO4/c1-13(2)7-17-12(16)10(13)18-11(15)8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m0/s1
InChIKeyFKCAYAVTCDYQNP-JTQLQIEISA-N
MW268.70 g/mol
LogP2.45
Rot. Bonds2

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate (PubChem CID 155531830) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate
PubChem CID155531830
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO4/c1-13(2)7-17-12(16)10(13)18-11(15)8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m0/s1
InChIKeyFKCAYAVTCDYQNP-JTQLQIEISA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate (CID 155531830) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate is CC1(C)COC(=O)[C@@H]1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate?
The InChIKey is FKCAYAVTCDYQNP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClO4/c1-13(2)7-17-12(16)10(13)18-11(15)8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate has a molecular weight of 268.70 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 155531830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).