5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate

C14H20O4 — CID 91698789

IUPAC5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C14H20O4/c1-5-12(4)18-14(16)8-6-7-13(15)17-10-9-11(2)3/h1,9,12H,6-8,10H2,2-4H3
InChIKeyFNRIPHJBAOFELT-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.23
Rot. Bonds7

About 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate

5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91698789) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91698789
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C14H20O4/c1-5-12(4)18-14(16)8-6-7-13(15)17-10-9-11(2)3/h1,9,12H,6-8,10H2,2-4H3
InChIKeyFNRIPHJBAOFELT-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91698789) is 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate is C#CC(C)OC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is FNRIPHJBAOFELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-12(4)18-14(16)8-6-7-13(15)17-10-9-11(2)3/h1,9,12H,6-8,10H2,2-4H3.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-yn-2-yl 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91698789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).