2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal

C38H66O2 — CID 91137190

IUPAC2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)C(C=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H66O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38(40)37(36-39)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,36-37H,3-10,12,14-16,18,20,22,24-26,28,30-35H2,1-2H3
InChIKeyKZSCNXKVIWXZLO-UHFFFAOYSA-N
MW554.94 g/mol
LogP12.39
Rot. Bonds31

About 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal

2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal (PubChem CID 91137190) has the molecular formula C38H66O2 and a molecular weight of 554.94 g/mol. Its IUPAC name is 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal.

Molecular Properties

Compound Name2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
PubChem CID91137190
Molecular FormulaC38H66O2
Molecular Weight554.94 g/mol
Exact Mass554.51
IUPAC Name2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)C(C=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H66O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38(40)37(36-39)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,36-37H,3-10,12,14-16,18,20,22,24-26,28,30-35H2,1-2H3
InChIKeyKZSCNXKVIWXZLO-UHFFFAOYSA-N
XLogP12.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 512.39
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'}

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Related Compounds

2-dodecyl-3-oxopentadecanal
CID 91176354
2-nonadecyl-3-oxodocosanal
CID 90945652
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
2-dodec-7-enyl-3-oxohexadec-4-enal
CID 54574205
2-[(Z)-dodec-7-enyl]-3-oxohexadec-4-enal
CID 173207875
6-oxo-5-trideca-4,7-dienylhenicosanal
CID 57280936
8-oxo-7-undeca-2,5-dienylpentacosanal
CID 57215682
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
(E)-2-hydroxyoctadec-9-enal
CID 88545157
CID 87290377
CID 87290377
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal?
The IUPAC name of 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal (CID 91137190) is 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal.
What is the SMILES notation for 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal?
The canonical SMILES for 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal is CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(C=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal?
The InChIKey is KZSCNXKVIWXZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38(40)37(36-39)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,36-37H,3-10,12,14-16,18,20,22,24-26,28,30-35H2,1-2H3.
What are the key properties of 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal?
2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal has a molecular weight of 554.94 g/mol, XLogP of 12.39, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal is sourced from PubChem (CID 91137190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).