(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate

C27H26O6 — CID 21302045

IUPAC(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
SMILESCC(OC(=O)c1ccccc1)C(C)(OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C27H26O6/c1-19(31-24(28)21-13-7-4-8-14-21)27(3,33-26(30)23-17-11-6-12-18-23)20(2)32-25(29)22-15-9-5-10-16-22/h4-20H,1-3H3
InChIKeyIGLGEXYCWNFJHC-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.09
Rot. Bonds8

About (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate

(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate (PubChem CID 21302045) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate.

Molecular Properties

Compound Name(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
PubChem CID21302045
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
SMILESCC(OC(=O)c1ccccc1)C(C)(OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C27H26O6/c1-19(31-24(28)21-13-7-4-8-14-21)27(3,33-26(30)23-17-11-6-12-18-23)20(2)32-25(29)22-15-9-5-10-16-22/h4-20H,1-3H3
InChIKeyIGLGEXYCWNFJHC-UHFFFAOYSA-N
XLogP5.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
1,1,1-trichloropropan-2-yl benzoate
CID 569862
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
CID 162139404
CID 162139404
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
1-phenylethyl benzoate
CID 174857426
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate
CID 174411625
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812

Frequently Asked Questions

What is the IUPAC name of (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate?
The IUPAC name of (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate (CID 21302045) is (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate.
What is the SMILES notation for (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate?
The canonical SMILES for (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate is CC(OC(=O)c1ccccc1)C(C)(OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1.
What is the InChIKey of (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate?
The InChIKey is IGLGEXYCWNFJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6/c1-19(31-24(28)21-13-7-4-8-14-21)27(3,33-26(30)23-17-11-6-12-18-23)20(2)32-25(29)22-15-9-5-10-16-22/h4-20H,1-3H3.
What are the key properties of (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate?
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate has a molecular weight of 446.50 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate is sourced from PubChem (CID 21302045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).