5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate

C16H28O4 — CID 91694561

IUPAC5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C16H28O4/c1-13(2)7-6-11-19-15(17)8-5-9-16(18)20-12-10-14(3)4/h13H,3,5-12H2,1-2,4H3
InChIKeyJRTOTODCXLHRGH-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.65
Rot. Bonds11

About 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate

5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate (PubChem CID 91694561) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate
PubChem CID91694561
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C16H28O4/c1-13(2)7-6-11-19-15(17)8-5-9-16(18)20-12-10-14(3)4/h13H,3,5-12H2,1-2,4H3
InChIKeyJRTOTODCXLHRGH-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate?
The IUPAC name of 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate (CID 91694561) is 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate?
The canonical SMILES for 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate?
The InChIKey is JRTOTODCXLHRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-13(2)7-6-11-19-15(17)8-5-9-16(18)20-12-10-14(3)4/h13H,3,5-12H2,1-2,4H3.
What are the key properties of 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate?
5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbut-3-enyl) 1-O-(4-methylpentyl) pentanedioate is sourced from PubChem (CID 91694561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).