dihexyl 2,3-dibenzoyloxybutanedioate

C30H38O8 — CID 122400994

IUPACdihexyl 2,3-dibenzoyloxybutanedioate
SMILESCCCCCCOC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)OCCCCCC
InChIInChI=1S/C30H38O8/c1-3-5-7-15-21-35-29(33)25(37-27(31)23-17-11-9-12-18-23)26(30(34)36-22-16-8-6-4-2)38-28(32)24-19-13-10-14-20-24/h9-14,17-20,25-26H,3-8,15-16,21-22H2,1-2H3
InChIKeyIVXZVBNNJGCUQN-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.68
Rot. Bonds17

About dihexyl 2,3-dibenzoyloxybutanedioate

dihexyl 2,3-dibenzoyloxybutanedioate (PubChem CID 122400994) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is dihexyl 2,3-dibenzoyloxybutanedioate.

Molecular Properties

Compound Namedihexyl 2,3-dibenzoyloxybutanedioate
PubChem CID122400994
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Namedihexyl 2,3-dibenzoyloxybutanedioate
SMILESCCCCCCOC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)OCCCCCC
InChIInChI=1S/C30H38O8/c1-3-5-7-15-21-35-29(33)25(37-27(31)23-17-11-9-12-18-23)26(30(34)36-22-16-8-6-4-2)38-28(32)24-19-13-10-14-20-24/h9-14,17-20,25-26H,3-8,15-16,21-22H2,1-2H3
InChIKeyIVXZVBNNJGCUQN-UHFFFAOYSA-N
XLogP5.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
decan-4-yl benzoate
CID 13141769
(111C)butyl benzoate
CID 11994383
3-hexylundecyl benzoate
CID 134363944
5-methyldecyl benzoate
CID 100952637
sodium;dodecyl benzoate;benzoate
CID 146467201

Frequently Asked Questions

What is the IUPAC name of dihexyl 2,3-dibenzoyloxybutanedioate?
The IUPAC name of dihexyl 2,3-dibenzoyloxybutanedioate (CID 122400994) is dihexyl 2,3-dibenzoyloxybutanedioate.
What is the SMILES notation for dihexyl 2,3-dibenzoyloxybutanedioate?
The canonical SMILES for dihexyl 2,3-dibenzoyloxybutanedioate is CCCCCCOC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)OCCCCCC.
What is the InChIKey of dihexyl 2,3-dibenzoyloxybutanedioate?
The InChIKey is IVXZVBNNJGCUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O8/c1-3-5-7-15-21-35-29(33)25(37-27(31)23-17-11-9-12-18-23)26(30(34)36-22-16-8-6-4-2)38-28(32)24-19-13-10-14-20-24/h9-14,17-20,25-26H,3-8,15-16,21-22H2,1-2H3.
What are the key properties of dihexyl 2,3-dibenzoyloxybutanedioate?
dihexyl 2,3-dibenzoyloxybutanedioate has a molecular weight of 526.63 g/mol, XLogP of 5.68, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2,3-dibenzoyloxybutanedioate is sourced from PubChem (CID 122400994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).