1,1-dimethoxypropan-2-yl benzoate

C12H16O4 — CID 163440467

IUPAC1,1-dimethoxypropan-2-yl benzoate
SMILESCOC(OC)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-9(12(14-2)15-3)16-11(13)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyAYCLUBAZQDUHQB-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.85
Rot. Bonds5

About 1,1-dimethoxypropan-2-yl benzoate

1,1-dimethoxypropan-2-yl benzoate (PubChem CID 163440467) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1,1-dimethoxypropan-2-yl benzoate.

Molecular Properties

Compound Name1,1-dimethoxypropan-2-yl benzoate
PubChem CID163440467
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1,1-dimethoxypropan-2-yl benzoate
SMILESCOC(OC)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-9(12(14-2)15-3)16-11(13)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyAYCLUBAZQDUHQB-UHFFFAOYSA-N
XLogP1.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.85
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

(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
1-phenylethyl benzoate
CID 174857426
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxypropan-2-yl benzoate?
The IUPAC name of 1,1-dimethoxypropan-2-yl benzoate (CID 163440467) is 1,1-dimethoxypropan-2-yl benzoate.
What is the SMILES notation for 1,1-dimethoxypropan-2-yl benzoate?
The canonical SMILES for 1,1-dimethoxypropan-2-yl benzoate is COC(OC)C(C)OC(=O)c1ccccc1.
What is the InChIKey of 1,1-dimethoxypropan-2-yl benzoate?
The InChIKey is AYCLUBAZQDUHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(12(14-2)15-3)16-11(13)10-7-5-4-6-8-10/h4-9,12H,1-3H3.
What are the key properties of 1,1-dimethoxypropan-2-yl benzoate?
1,1-dimethoxypropan-2-yl benzoate has a molecular weight of 224.26 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxypropan-2-yl benzoate is sourced from PubChem (CID 163440467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).