1-O-butyl 5-O-(2-ethylhexyl) pentanedioate

C17H32O4 — CID 20535568

IUPAC1-O-butyl 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H32O4/c1-4-7-10-15(6-3)14-21-17(19)12-9-11-16(18)20-13-8-5-2/h15H,4-14H2,1-3H3
InChIKeyOTGAXTXRVFWUOQ-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.26
Rot. Bonds13

About 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate

1-O-butyl 5-O-(2-ethylhexyl) pentanedioate (PubChem CID 20535568) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2-ethylhexyl) pentanedioate
PubChem CID20535568
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-O-butyl 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H32O4/c1-4-7-10-15(6-3)14-21-17(19)12-9-11-16(18)20-13-8-5-2/h15H,4-14H2,1-3H3
InChIKeyOTGAXTXRVFWUOQ-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate (CID 20535568) is 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate is CCCCOC(=O)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate?
The InChIKey is OTGAXTXRVFWUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-4-7-10-15(6-3)14-21-17(19)12-9-11-16(18)20-13-8-5-2/h15H,4-14H2,1-3H3.
What are the key properties of 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate?
1-O-butyl 5-O-(2-ethylhexyl) pentanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 20535568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).