5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate

C16H24O4 — CID 91698788

IUPAC5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H24O4/c1-5-8-14(6-2)20-16(18)10-7-9-15(17)19-12-11-13(3)4/h11,14H,6-7,9-10,12H2,1-4H3
InChIKeyJCFQXMXZIZYBOK-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.01
Rot. Bonds8

About 5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate

5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91698788) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91698788
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H24O4/c1-5-8-14(6-2)20-16(18)10-7-9-15(17)19-12-11-13(3)4/h11,14H,6-7,9-10,12H2,1-4H3
InChIKeyJCFQXMXZIZYBOK-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.01
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-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91698788) is 5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate is CC#CC(CC)OC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is JCFQXMXZIZYBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-8-14(6-2)20-16(18)10-7-9-15(17)19-12-11-13(3)4/h11,14H,6-7,9-10,12H2,1-4H3.
What are the key properties of 5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 280.36 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hex-4-yn-3-yl 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91698788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).