dibutyl 4-tert-butylheptanedioate

C19H36O4 — CID 19920496

IUPACdibutyl 4-tert-butylheptanedioate
SMILESCCCCOC(=O)CCC(CCC(=O)OCCCC)C(C)(C)C
InChIInChI=1S/C19H36O4/c1-6-8-14-22-17(20)12-10-16(19(3,4)5)11-13-18(21)23-15-9-7-2/h16H,6-15H2,1-5H3
InChIKeyOWIBKLYWJHLIJG-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.90
Rot. Bonds12

About dibutyl 4-tert-butylheptanedioate

dibutyl 4-tert-butylheptanedioate (PubChem CID 19920496) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is dibutyl 4-tert-butylheptanedioate.

Molecular Properties

Compound Namedibutyl 4-tert-butylheptanedioate
PubChem CID19920496
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namedibutyl 4-tert-butylheptanedioate
SMILESCCCCOC(=O)CCC(CCC(=O)OCCCC)C(C)(C)C
InChIInChI=1S/C19H36O4/c1-6-8-14-22-17(20)12-10-16(19(3,4)5)11-13-18(21)23-15-9-7-2/h16H,6-15H2,1-5H3
InChIKeyOWIBKLYWJHLIJG-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl 4-tert-butylheptanedioate?
The IUPAC name of dibutyl 4-tert-butylheptanedioate (CID 19920496) is dibutyl 4-tert-butylheptanedioate.
What is the SMILES notation for dibutyl 4-tert-butylheptanedioate?
The canonical SMILES for dibutyl 4-tert-butylheptanedioate is CCCCOC(=O)CCC(CCC(=O)OCCCC)C(C)(C)C.
What is the InChIKey of dibutyl 4-tert-butylheptanedioate?
The InChIKey is OWIBKLYWJHLIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-6-8-14-22-17(20)12-10-16(19(3,4)5)11-13-18(21)23-15-9-7-2/h16H,6-15H2,1-5H3.
What are the key properties of dibutyl 4-tert-butylheptanedioate?
dibutyl 4-tert-butylheptanedioate has a molecular weight of 328.49 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 4-tert-butylheptanedioate is sourced from PubChem (CID 19920496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).