4-O-dodec-1-enyl 1-O-propyl butanedioate

C19H34O4 — CID 174051277

IUPAC4-O-dodec-1-enyl 1-O-propyl butanedioate
SMILESCCCCCCCCCCC=COC(=O)CCC(=O)OCCC
InChIInChI=1S/C19H34O4/c1-3-5-6-7-8-9-10-11-12-13-17-23-19(21)15-14-18(20)22-16-4-2/h13,17H,3-12,14-16H2,1-2H3
InChIKeyJASXZNPDXOHNIU-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.31
Rot. Bonds15

About 4-O-dodec-1-enyl 1-O-propyl butanedioate

4-O-dodec-1-enyl 1-O-propyl butanedioate (PubChem CID 174051277) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-O-dodec-1-enyl 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-dodec-1-enyl 1-O-propyl butanedioate
PubChem CID174051277
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name4-O-dodec-1-enyl 1-O-propyl butanedioate
SMILESCCCCCCCCCCC=COC(=O)CCC(=O)OCCC
InChIInChI=1S/C19H34O4/c1-3-5-6-7-8-9-10-11-12-13-17-23-19(21)15-14-18(20)22-16-4-2/h13,17H,3-12,14-16H2,1-2H3
InChIKeyJASXZNPDXOHNIU-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
bis(2-oct-1-enoxy-2-oxoethyl) butanedioate
CID 175251434
undec-1-enyl pentanoate
CID 150139235
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711
2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
CID 175185141
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
propyl (Z)-icos-9-enoate
CID 139794714
propyl (E)-octadec-9-enoate
CID 5463340
propyl (Z)-octadec-9-enoate
CID 5356106
propyl octadec-12-enoate
CID 123380222
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582

Frequently Asked Questions

What is the IUPAC name of 4-O-dodec-1-enyl 1-O-propyl butanedioate?
The IUPAC name of 4-O-dodec-1-enyl 1-O-propyl butanedioate (CID 174051277) is 4-O-dodec-1-enyl 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-dodec-1-enyl 1-O-propyl butanedioate?
The canonical SMILES for 4-O-dodec-1-enyl 1-O-propyl butanedioate is CCCCCCCCCCC=COC(=O)CCC(=O)OCCC.
What is the InChIKey of 4-O-dodec-1-enyl 1-O-propyl butanedioate?
The InChIKey is JASXZNPDXOHNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-5-6-7-8-9-10-11-12-13-17-23-19(21)15-14-18(20)22-16-4-2/h13,17H,3-12,14-16H2,1-2H3.
What are the key properties of 4-O-dodec-1-enyl 1-O-propyl butanedioate?
4-O-dodec-1-enyl 1-O-propyl butanedioate has a molecular weight of 326.48 g/mol, XLogP of 5.31, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-dodec-1-enyl 1-O-propyl butanedioate is sourced from PubChem (CID 174051277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).