(3-benzoyloxy-2,3-dimethylpentyl) benzoate

C21H24O4 — CID 172864043

IUPAC(3-benzoyloxy-2,3-dimethylpentyl) benzoate
SMILESCCC(C)(OC(=O)c1ccccc1)C(C)COC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-4-21(3,25-20(23)18-13-9-6-10-14-18)16(2)15-24-19(22)17-11-7-5-8-12-17/h5-14,16H,4,15H2,1-3H3
InChIKeyZSYYEOMTNAEOIQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.51
Rot. Bonds7

About (3-benzoyloxy-2,3-dimethylpentyl) benzoate

(3-benzoyloxy-2,3-dimethylpentyl) benzoate (PubChem CID 172864043) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3-benzoyloxy-2,3-dimethylpentyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-2,3-dimethylpentyl) benzoate
PubChem CID172864043
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(3-benzoyloxy-2,3-dimethylpentyl) benzoate
SMILESCCC(C)(OC(=O)c1ccccc1)C(C)COC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-4-21(3,25-20(23)18-13-9-6-10-14-18)16(2)15-24-19(22)17-11-7-5-8-12-17/h5-14,16H,4,15H2,1-3H3
InChIKeyZSYYEOMTNAEOIQ-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
2-O-(4-benzoyloxy-2,3-dimethylbutan-2-yl) 1-O-(4-benzoyloxy-4-methylhexan-2-yl) benzene-1,2-dicarboxylate
CID 170234133
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
[(2R)-2-phenylpropyl] benzoate
CID 101021839
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-2,3-dimethylpentyl) benzoate?
The IUPAC name of (3-benzoyloxy-2,3-dimethylpentyl) benzoate (CID 172864043) is (3-benzoyloxy-2,3-dimethylpentyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-2,3-dimethylpentyl) benzoate?
The canonical SMILES for (3-benzoyloxy-2,3-dimethylpentyl) benzoate is CCC(C)(OC(=O)c1ccccc1)C(C)COC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-2,3-dimethylpentyl) benzoate?
The InChIKey is ZSYYEOMTNAEOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-21(3,25-20(23)18-13-9-6-10-14-18)16(2)15-24-19(22)17-11-7-5-8-12-17/h5-14,16H,4,15H2,1-3H3.
What are the key properties of (3-benzoyloxy-2,3-dimethylpentyl) benzoate?
(3-benzoyloxy-2,3-dimethylpentyl) benzoate has a molecular weight of 340.42 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-2,3-dimethylpentyl) benzoate is sourced from PubChem (CID 172864043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).