1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate

C21H34O4 — CID 91694902

IUPAC1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h16H,4,7-15,17-18H2,1-3H3
InChIKeyJKSJLWUAUMMAOI-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.96
Rot. Bonds13

About 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate

1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91694902) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91694902
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h16H,4,7-15,17-18H2,1-3H3
InChIKeyJKSJLWUAUMMAOI-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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'}

Analyze 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate with MolForge

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Related Compounds

Succinic acid, heptadecyl 2-methylallyl ester
CID 91692640
Succinic acid, tridec-2-yn-1-yl but-2-en-1-yl ester
CID 91692642
Succinic acid, 3-methylbut-2-en-1-yl 4-octyl ester
CID 91694816
Succinic acid, 3-methylbut-2-en-1-yl 2-decyl ester
CID 91694818
Glutaric acid, 3-methylbut-2-en-1-yl dodec-9-yn-1-yl ester
CID 91695109
Succinic acid, dec-2-yl but-2-en-1-yl ester
CID 91701507
Succinic acid, 2-methylallyl undecyl ester
CID 91692637
Succinic acid, dodecyl 2-methylallyl ester
CID 91692638
Succinic acid, 2-methylallyl tetradecyl ester
CID 91692639
Succinic acid, decyl 2-methylallyl ester
CID 91701517
1-O-dodecyl 4-O-prop-2-enyl butanedioate
CID 90379170
1-O-hexadecyl 4-O-prop-2-enyl butanedioate
CID 174912997

Frequently Asked Questions

What is the IUPAC name of 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate (CID 91694902) is 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate is CCC#CCCCCCCCCOC(=O)CCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is JKSJLWUAUMMAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h16H,4,7-15,17-18H2,1-3H3.
What are the key properties of 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate?
1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 350.50 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodec-9-ynyl 4-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91694902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).