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

C21H34O4 — CID 91706950

IUPAC5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C21H34O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(3)5-2/h2,13-14,19H,4,6-12,15-18H2,1,3H3/b14-13+
InChIKeyVPYIHOYMMCFEAZ-BUHFOSPRSA-N
MW350.50 g/mol
LogP4.96
Rot. Bonds15

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

5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate (PubChem CID 91706950) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate
PubChem CID91706950
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C21H34O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(3)5-2/h2,13-14,19H,4,6-12,15-18H2,1,3H3/b14-13+
InChIKeyVPYIHOYMMCFEAZ-BUHFOSPRSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.96
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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Related Compounds

[(3R,4E,16E,18R)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 71745532
[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 10883568
Glutaric acid, dodec-2-en-1-yl 2-fluoroethyl ester
CID 91723683
Glutaric acid, 1,1,1-trifluoroprop-2-yl undec-2-enyl ester
CID 91734365
Glutaric acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734368
Undec-10-ynoic acid, oct-3-en-2-yl ester
CID 91697624
Glutaric acid, hex-4-en-1-yl but-3-yn-2-yl ester
CID 91697913
Glutaric acid, hex-4-en-1-yl tridec-2-yn-1-yl ester
CID 91698270
Glutaric acid, (2-methylcyclohex-1-enyl)methyl but-3-yn-2-yl ester
CID 91704242
Glutaric acid, dodec-2-en-1-yl 4-methylpent-2-yl ester
CID 91705420
Glutaric acid, dodec-2-en-1-yl 2-methylpent-3-yl ester
CID 91705422
Glutaric acid, dodec-2-en-1-yl 2-decyl ester
CID 91705496

Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate (CID 91706950) is 5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate is C#CC(C)OC(=O)CCCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
The InChIKey is VPYIHOYMMCFEAZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(3)5-2/h2,13-14,19H,4,6-12,15-18H2,1,3H3/b14-13+.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
5-O-but-3-yn-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate has a molecular weight of 350.50 g/mol, XLogP of 4.96, 15 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)-dodec-2-enyl] pentanedioate is sourced from PubChem (CID 91706950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).