propan-2-yl (E)-dodec-4-enoate

C15H28O2 — CID 91750679

IUPACpropan-2-yl (E)-dodec-4-enoate
SMILESCCCCCCC/C=C/CCC(=O)OC(C)C
InChIInChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h10-11,14H,4-9,12-13H2,1-3H3/b11-10+
InChIKeyIGALRDVCWFUMBZ-ZHACJKMWSA-N
MW240.39 g/mol
LogP4.63
Rot. Bonds10

About propan-2-yl (E)-dodec-4-enoate

propan-2-yl (E)-dodec-4-enoate (PubChem CID 91750679) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is propan-2-yl (E)-dodec-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-dodec-4-enoate
PubChem CID91750679
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namepropan-2-yl (E)-dodec-4-enoate
SMILESCCCCCCC/C=C/CCC(=O)OC(C)C
InChIInChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h10-11,14H,4-9,12-13H2,1-3H3/b11-10+
InChIKeyIGALRDVCWFUMBZ-ZHACJKMWSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

propan-2-yl (E)-dodec-5-enoate
CID 91750680
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate
CID 173216197
propan-2-yl undecanoate
CID 3016538
(3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate
CID 132993244
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-dodec-4-enoate?
The IUPAC name of propan-2-yl (E)-dodec-4-enoate (CID 91750679) is propan-2-yl (E)-dodec-4-enoate.
What is the SMILES notation for propan-2-yl (E)-dodec-4-enoate?
The canonical SMILES for propan-2-yl (E)-dodec-4-enoate is CCCCCCC/C=C/CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-dodec-4-enoate?
The InChIKey is IGALRDVCWFUMBZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h10-11,14H,4-9,12-13H2,1-3H3/b11-10+.
What are the key properties of propan-2-yl (E)-dodec-4-enoate?
propan-2-yl (E)-dodec-4-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-dodec-4-enoate is sourced from PubChem (CID 91750679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).