dibutyl 2,2-diethylpentanedioate

C17H32O4 — CID 22939790

IUPACdibutyl 2,2-diethylpentanedioate
SMILESCCCCOC(=O)CCC(CC)(CC)C(=O)OCCCC
InChIInChI=1S/C17H32O4/c1-5-9-13-20-15(18)11-12-17(7-3,8-4)16(19)21-14-10-6-2/h5-14H2,1-4H3
InChIKeyKEGIWPBGYRZMTG-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.26
Rot. Bonds12

About dibutyl 2,2-diethylpentanedioate

dibutyl 2,2-diethylpentanedioate (PubChem CID 22939790) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is dibutyl 2,2-diethylpentanedioate.

Molecular Properties

Compound Namedibutyl 2,2-diethylpentanedioate
PubChem CID22939790
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namedibutyl 2,2-diethylpentanedioate
SMILESCCCCOC(=O)CCC(CC)(CC)C(=O)OCCCC
InChIInChI=1S/C17H32O4/c1-5-9-13-20-15(18)11-12-17(7-3,8-4)16(19)21-14-10-6-2/h5-14H2,1-4H3
InChIKeyKEGIWPBGYRZMTG-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.26
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 2,2-diethylpentanedioate?
The IUPAC name of dibutyl 2,2-diethylpentanedioate (CID 22939790) is dibutyl 2,2-diethylpentanedioate.
What is the SMILES notation for dibutyl 2,2-diethylpentanedioate?
The canonical SMILES for dibutyl 2,2-diethylpentanedioate is CCCCOC(=O)CCC(CC)(CC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,2-diethylpentanedioate?
The InChIKey is KEGIWPBGYRZMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-9-13-20-15(18)11-12-17(7-3,8-4)16(19)21-14-10-6-2/h5-14H2,1-4H3.
What are the key properties of dibutyl 2,2-diethylpentanedioate?
dibutyl 2,2-diethylpentanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,2-diethylpentanedioate is sourced from PubChem (CID 22939790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).