5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate

C16H28O4 — CID 91706472

IUPAC5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCC(CC)COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H28O4/c1-5-14(6-2)12-20-16(18)9-7-8-15(17)19-11-10-13(3)4/h10,14H,5-9,11-12H2,1-4H3
InChIKeyMGWICACRNOFRQC-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.65
Rot. Bonds10

About 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate

5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91706472) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91706472
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCC(CC)COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H28O4/c1-5-14(6-2)12-20-16(18)9-7-8-15(17)19-11-10-13(3)4/h10,14H,5-9,11-12H2,1-4H3
InChIKeyMGWICACRNOFRQC-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91706472) is 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate is CCC(CC)COC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is MGWICACRNOFRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-14(6-2)12-20-16(18)9-7-8-15(17)19-11-10-13(3)4/h10,14H,5-9,11-12H2,1-4H3.
What are the key properties of 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-ethylbutyl) 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91706472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).