1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate

C15H28O4 — CID 91706870

IUPAC1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate
SMILESCCC(C)CCOC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-5-13(4)9-10-18-14(16)7-6-8-15(17)19-11-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyXVLYHBWEYOZNBH-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.34
Rot. Bonds10

About 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate

1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate (PubChem CID 91706870) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate
PubChem CID91706870
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate
SMILESCCC(C)CCOC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-5-13(4)9-10-18-14(16)7-6-8-15(17)19-11-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyXVLYHBWEYOZNBH-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 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate (CID 91706870) is 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate is CCC(C)CCOC(=O)CCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate?
The InChIKey is XVLYHBWEYOZNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-13(4)9-10-18-14(16)7-6-8-15(17)19-11-12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate?
1-O-(3-methylpentyl) 5-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 1-O-(3-methylpentyl) 5-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91706870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).