1-O-butyl 5-O-(4-methylpentyl) pentanedioate

C15H28O4 — CID 91706789

IUPAC1-O-butyl 5-O-(4-methylpentyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C15H28O4/c1-4-5-11-18-14(16)9-6-10-15(17)19-12-7-8-13(2)3/h13H,4-12H2,1-3H3
InChIKeyTVGABHWEKIBEBX-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds11

About 1-O-butyl 5-O-(4-methylpentyl) pentanedioate

1-O-butyl 5-O-(4-methylpentyl) pentanedioate (PubChem CID 91706789) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-O-butyl 5-O-(4-methylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(4-methylpentyl) pentanedioate
PubChem CID91706789
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-O-butyl 5-O-(4-methylpentyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C15H28O4/c1-4-5-11-18-14(16)9-6-10-15(17)19-12-7-8-13(2)3/h13H,4-12H2,1-3H3
InChIKeyTVGABHWEKIBEBX-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
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-(4-methylpentyl) pentanedioate?
The IUPAC name of 1-O-butyl 5-O-(4-methylpentyl) pentanedioate (CID 91706789) is 1-O-butyl 5-O-(4-methylpentyl) pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(4-methylpentyl) pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(4-methylpentyl) pentanedioate is CCCCOC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-butyl 5-O-(4-methylpentyl) pentanedioate?
The InChIKey is TVGABHWEKIBEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-5-11-18-14(16)9-6-10-15(17)19-12-7-8-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 1-O-butyl 5-O-(4-methylpentyl) pentanedioate?
1-O-butyl 5-O-(4-methylpentyl) pentanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 11 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-(4-methylpentyl) pentanedioate is sourced from PubChem (CID 91706789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).