1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate

C20H34O4 — CID 91692647

IUPAC1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C20H34O4/c1-3-5-7-8-9-10-11-12-13-14-18-24-20(22)16-15-19(21)23-17-6-4-2/h4,13-14H,2-3,5-12,15-18H2,1H3/b14-13+
InChIKeyAJSUOTAOMMWMPR-BUHFOSPRSA-N
MW338.49 g/mol
LogP5.13
Rot. Bonds16

About 1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate

1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate (PubChem CID 91692647) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate
PubChem CID91692647
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C20H34O4/c1-3-5-7-8-9-10-11-12-13-14-18-24-20(22)16-15-19(21)23-17-6-4-2/h4,13-14H,2-3,5-12,15-18H2,1H3/b14-13+
InChIKeyAJSUOTAOMMWMPR-BUHFOSPRSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.13
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'}

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Related Compounds

(E,Z)-2,13-Octadecadienyl acetate
CID 5363215
Succinic acid, di(neryl) ester
CID 57495010
(2Z,13Z)-octadecadienyl acetate
CID 6440779
2,13-Octadecadien-1-ol, 1-acetate, (2Z,13Z)-
CID 158924
Butanoic acid, 2-nonen-1-yl ester
CID 6366435
Digeranyl Succinate
CID 22593555
E,E-2,13-Octadecadien-1-ol acetate
CID 5363216
2E-Octadecenyl acetate
CID 5363552
2Z,13E-Octadecadienyl acetate
CID 13743770
Succinic acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91732361
Succinic acid, dodec-2-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91734889
Succinic acid, dodec-2-en-1-yl 2,2,3,3,3-pentafluoropropyl ester
CID 91736855

Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate?
The IUPAC name of 1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate (CID 91692647) is 1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate.
What is the SMILES notation for 1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate?
The canonical SMILES for 1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate is C=CCCOC(=O)CCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate?
The InChIKey is AJSUOTAOMMWMPR-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-5-7-8-9-10-11-12-13-14-18-24-20(22)16-15-19(21)23-17-6-4-2/h4,13-14H,2-3,5-12,15-18H2,1H3/b14-13+.
What are the key properties of 1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate?
1-O-but-3-enyl 4-O-[(E)-dodec-2-enyl] butanedioate has a molecular weight of 338.49 g/mol, XLogP of 5.13, 16 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 4-O-[(E)-dodec-2-enyl] butanedioate is sourced from PubChem (CID 91692647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).