5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate

C15H22O4 — CID 91697913

IUPAC5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCCC/C=C/C
InChIInChI=1S/C15H22O4/c1-4-6-7-8-12-18-14(16)10-9-11-15(17)19-13(3)5-2/h2,4,6,13H,7-12H2,1,3H3/b6-4+
InChIKeyCXJKCQCPNAMAJI-GQCTYLIASA-N
MW266.34 g/mol
LogP2.62
Rot. Bonds9

About 5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate

5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate (PubChem CID 91697913) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate
PubChem CID91697913
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCCC/C=C/C
InChIInChI=1S/C15H22O4/c1-4-6-7-8-12-18-14(16)10-9-11-15(17)19-13(3)5-2/h2,4,6,13H,7-12H2,1,3H3/b6-4+
InChIKeyCXJKCQCPNAMAJI-GQCTYLIASA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.62
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'}, {'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-[(E)-hex-4-enyl] pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate (CID 91697913) is 5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate is C#CC(C)OC(=O)CCCC(=O)OCCC/C=C/C.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate?
The InChIKey is CXJKCQCPNAMAJI-GQCTYLIASA-N. The full InChI is InChI=1S/C15H22O4/c1-4-6-7-8-12-18-14(16)10-9-11-15(17)19-13(3)5-2/h2,4,6,13H,7-12H2,1,3H3/b6-4+.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate?
5-O-but-3-yn-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.62, 9 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-[(E)-hex-4-enyl] pentanedioate is sourced from PubChem (CID 91697913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).