1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate

C15H22O4 — CID 91705664

IUPAC1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OC(C#CC)CC
InChIInChI=1S/C15H22O4/c1-4-7-12-18-14(16)10-8-11-15(17)19-13(6-3)9-5-2/h4,13H,1,6-8,10-12H2,2-3H3
InChIKeyWLWJFPBIPBUKGT-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.62
Rot. Bonds9

About 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate

1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate (PubChem CID 91705664) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate
PubChem CID91705664
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OC(C#CC)CC
InChIInChI=1S/C15H22O4/c1-4-7-12-18-14(16)10-8-11-15(17)19-13(6-3)9-5-2/h4,13H,1,6-8,10-12H2,2-3H3
InChIKeyWLWJFPBIPBUKGT-UHFFFAOYSA-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 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate?
The IUPAC name of 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate (CID 91705664) is 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate.
What is the SMILES notation for 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate?
The canonical SMILES for 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate is C=CCCOC(=O)CCCC(=O)OC(C#CC)CC.
What is the InChIKey of 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate?
The InChIKey is WLWJFPBIPBUKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-7-12-18-14(16)10-8-11-15(17)19-13(6-3)9-5-2/h4,13H,1,6-8,10-12H2,2-3H3.
What are the key properties of 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate?
1-O-but-3-enyl 5-O-hex-4-yn-3-yl 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 1-O-but-3-enyl 5-O-hex-4-yn-3-yl pentanedioate is sourced from PubChem (CID 91705664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).