4,4-dimethoxybutan-2-yl benzoate

C13H18O4 — CID 10657559

IUPAC4,4-dimethoxybutan-2-yl benzoate
SMILESCOC(CC(C)OC(=O)c1ccccc1)OC
InChIInChI=1S/C13H18O4/c1-10(9-12(15-2)16-3)17-13(14)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3
InChIKeyLIIKASVMVOXNFZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.24
Rot. Bonds6

About 4,4-dimethoxybutan-2-yl benzoate

4,4-dimethoxybutan-2-yl benzoate (PubChem CID 10657559) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4,4-dimethoxybutan-2-yl benzoate.

Molecular Properties

Compound Name4,4-dimethoxybutan-2-yl benzoate
PubChem CID10657559
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4,4-dimethoxybutan-2-yl benzoate
SMILESCOC(CC(C)OC(=O)c1ccccc1)OC
InChIInChI=1S/C13H18O4/c1-10(9-12(15-2)16-3)17-13(14)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3
InChIKeyLIIKASVMVOXNFZ-UHFFFAOYSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
4-(ethylamino)pentan-2-yl benzoate
CID 90020670
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
CID 122231048

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxybutan-2-yl benzoate?
The IUPAC name of 4,4-dimethoxybutan-2-yl benzoate (CID 10657559) is 4,4-dimethoxybutan-2-yl benzoate.
What is the SMILES notation for 4,4-dimethoxybutan-2-yl benzoate?
The canonical SMILES for 4,4-dimethoxybutan-2-yl benzoate is COC(CC(C)OC(=O)c1ccccc1)OC.
What is the InChIKey of 4,4-dimethoxybutan-2-yl benzoate?
The InChIKey is LIIKASVMVOXNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(9-12(15-2)16-3)17-13(14)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3.
What are the key properties of 4,4-dimethoxybutan-2-yl benzoate?
4,4-dimethoxybutan-2-yl benzoate has a molecular weight of 238.28 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxybutan-2-yl benzoate is sourced from PubChem (CID 10657559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).