1-(2-methylpropanoyloxy)propan-2-yl benzoate

C14H18O4 — CID 142753435

IUPAC1-(2-methylpropanoyloxy)propan-2-yl benzoate
SMILESCC(COC(=O)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-10(2)13(15)17-9-11(3)18-14(16)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyOWBMUQSHPCIFRZ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.43
Rot. Bonds5

About 1-(2-methylpropanoyloxy)propan-2-yl benzoate

1-(2-methylpropanoyloxy)propan-2-yl benzoate (PubChem CID 142753435) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)propan-2-yl benzoate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)propan-2-yl benzoate
PubChem CID142753435
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-(2-methylpropanoyloxy)propan-2-yl benzoate
SMILESCC(COC(=O)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-10(2)13(15)17-9-11(3)18-14(16)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyOWBMUQSHPCIFRZ-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
CID 118209037
6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
CID 118243756
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
[(2S)-pentan-2-yl] benzoate
CID 101019298
[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
CID 69304060
[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
CID 69305038
4,4-dimethoxybutan-2-yl benzoate
CID 10657559

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)propan-2-yl benzoate?
The IUPAC name of 1-(2-methylpropanoyloxy)propan-2-yl benzoate (CID 142753435) is 1-(2-methylpropanoyloxy)propan-2-yl benzoate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)propan-2-yl benzoate?
The canonical SMILES for 1-(2-methylpropanoyloxy)propan-2-yl benzoate is CC(COC(=O)C(C)C)OC(=O)c1ccccc1.
What is the InChIKey of 1-(2-methylpropanoyloxy)propan-2-yl benzoate?
The InChIKey is OWBMUQSHPCIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(2)13(15)17-9-11(3)18-14(16)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 1-(2-methylpropanoyloxy)propan-2-yl benzoate?
1-(2-methylpropanoyloxy)propan-2-yl benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)propan-2-yl benzoate is sourced from PubChem (CID 142753435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).