dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate

C23H45NO4 — CID 169006531

IUPACdodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate
SMILESC=CCC(CCCCCCCC)OC(=O)CCCCCCCNCC(O)CO
InChIInChI=1S/C23H45NO4/c1-3-5-6-7-9-12-16-22(15-4-2)28-23(27)17-13-10-8-11-14-18-24-19-21(26)20-25/h4,21-22,24-26H,2-3,5-20H2,1H3
InChIKeyIHTJPMHOMXISSF-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.51
Rot. Bonds21

About dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate

dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate (PubChem CID 169006531) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate.

Molecular Properties

Compound Namedodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate
PubChem CID169006531
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Namedodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate
SMILESC=CCC(CCCCCCCC)OC(=O)CCCCCCCNCC(O)CO
InChIInChI=1S/C23H45NO4/c1-3-5-6-7-9-12-16-22(15-4-2)28-23(27)17-13-10-8-11-14-18-24-19-21(26)20-25/h4,21-22,24-26H,2-3,5-20H2,1H3
InChIKeyIHTJPMHOMXISSF-UHFFFAOYSA-N
XLogP4.51
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-oxohexadecan-3-yl tetradecanoate
CID 54377556
1-oxotridecan-3-yl heptadecanoate
CID 54507993
1-oxopentadecan-3-yl octadecanoate
CID 54081284
1-oxotetradecan-3-yl tetradecanoate
CID 19756105
non-1-en-4-yl propanoate
CID 139804434
1-hydroxytetradecan-2-yl octanoate
CID 10546211
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate?
The IUPAC name of dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate (CID 169006531) is dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate.
What is the SMILES notation for dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate?
The canonical SMILES for dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate is C=CCC(CCCCCCCC)OC(=O)CCCCCCCNCC(O)CO.
What is the InChIKey of dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate?
The InChIKey is IHTJPMHOMXISSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-3-5-6-7-9-12-16-22(15-4-2)28-23(27)17-13-10-8-11-14-18-24-19-21(26)20-25/h4,21-22,24-26H,2-3,5-20H2,1H3.
What are the key properties of dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate?
dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate has a molecular weight of 399.62 g/mol, XLogP of 4.51, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate is sourced from PubChem (CID 169006531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).