2-dodec-7-enyl-3-oxohexadec-4-enal

C28H50O2 — CID 54574205

IUPAC2-dodec-7-enyl-3-oxohexadec-4-enal
SMILESCCCCC=CCCCCCCC(C=O)C(=O)C=CCCCCCCCCCCC
InChIInChI=1S/C28H50O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(30)27(26-29)24-22-20-18-16-14-12-10-8-6-4-2/h10,12,23,25-27H,3-9,11,13-22,24H2,1-2H3
InChIKeyHGRSLBBRKPKUBH-UHFFFAOYSA-N
MW418.71 g/mol
LogP8.93
Rot. Bonds23

About 2-dodec-7-enyl-3-oxohexadec-4-enal

2-dodec-7-enyl-3-oxohexadec-4-enal (PubChem CID 54574205) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 2-dodec-7-enyl-3-oxohexadec-4-enal.

Molecular Properties

Compound Name2-dodec-7-enyl-3-oxohexadec-4-enal
PubChem CID54574205
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name2-dodec-7-enyl-3-oxohexadec-4-enal
SMILESCCCCC=CCCCCCCC(C=O)C(=O)C=CCCCCCCCCCCC
InChIInChI=1S/C28H50O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(30)27(26-29)24-22-20-18-16-14-12-10-8-6-4-2/h10,12,23,25-27H,3-9,11,13-22,24H2,1-2H3
InChIKeyHGRSLBBRKPKUBH-UHFFFAOYSA-N
XLogP8.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-dodec-7-enyl]-3-oxohexadec-4-enal
CID 173207875
2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
CID 91137190
4-but-1-enyl-5-oxododec-6-enal
CID 123320001
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
(E)-2-hydroxyoctadec-9-enal
CID 88545157
10-methylheptadec-2-enoic acid
CID 176885853
12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
14-hydroxyicos-2-enoic acid
CID 54225996
undec-2-enoic acid
CID 519180
acetic acid;(E)-tetradec-7-ene
CID 174697247
9-methoxyhexadec-2-enoic acid
CID 163192644

Frequently Asked Questions

What is the IUPAC name of 2-dodec-7-enyl-3-oxohexadec-4-enal?
The IUPAC name of 2-dodec-7-enyl-3-oxohexadec-4-enal (CID 54574205) is 2-dodec-7-enyl-3-oxohexadec-4-enal.
What is the SMILES notation for 2-dodec-7-enyl-3-oxohexadec-4-enal?
The canonical SMILES for 2-dodec-7-enyl-3-oxohexadec-4-enal is CCCCC=CCCCCCCC(C=O)C(=O)C=CCCCCCCCCCCC.
What is the InChIKey of 2-dodec-7-enyl-3-oxohexadec-4-enal?
The InChIKey is HGRSLBBRKPKUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(30)27(26-29)24-22-20-18-16-14-12-10-8-6-4-2/h10,12,23,25-27H,3-9,11,13-22,24H2,1-2H3.
What are the key properties of 2-dodec-7-enyl-3-oxohexadec-4-enal?
2-dodec-7-enyl-3-oxohexadec-4-enal has a molecular weight of 418.71 g/mol, XLogP of 8.93, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodec-7-enyl-3-oxohexadec-4-enal is sourced from PubChem (CID 54574205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).