5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate

C15H28O4 — CID 91705333

IUPAC5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-5-7-13(4)11-19-15(17)9-6-8-14(16)18-10-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyLAPRDXDUOMXTBN-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.34
Rot. Bonds10

About 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate

5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate (PubChem CID 91705333) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate
PubChem CID91705333
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-5-7-13(4)11-19-15(17)9-6-8-14(16)18-10-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyLAPRDXDUOMXTBN-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate (CID 91705333) is 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate is CCCC(C)COC(=O)CCCC(=O)OCC(C)C.
What is the InChIKey of 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate?
The InChIKey is LAPRDXDUOMXTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-7-13(4)11-19-15(17)9-6-8-14(16)18-10-12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate?
5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpentyl) 1-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91705333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).