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

C16H28O4 — CID 91706474

IUPAC1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H28O4/c1-5-7-14(4)12-20-16(18)9-6-8-15(17)19-11-10-13(2)3/h10,14H,5-9,11-12H2,1-4H3
InChIKeyGVDUHUROBXZEDR-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.65
Rot. Bonds10

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

1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate (PubChem CID 91706474) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate
PubChem CID91706474
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H28O4/c1-5-7-14(4)12-20-16(18)9-6-8-15(17)19-11-10-13(2)3/h10,14H,5-9,11-12H2,1-4H3
InChIKeyGVDUHUROBXZEDR-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 1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate (CID 91706474) is 1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate is CCCC(C)COC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate?
The InChIKey is GVDUHUROBXZEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-14(4)12-20-16(18)9-6-8-15(17)19-11-10-13(2)3/h10,14H,5-9,11-12H2,1-4H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate?
1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) 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 1-O-(3-methylbut-2-enyl) 5-O-(2-methylpentyl) pentanedioate is sourced from PubChem (CID 91706474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).