3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid

C27H50O5 — CID 140865770

IUPAC3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC(=CC(=O)O)OC(=O)CC(O)CCCCCCCC
InChIInChI=1S/C27H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-25(23-26(29)30)32-27(31)22-24(28)20-18-16-10-8-6-4-2/h23-24,28H,3-22H2,1-2H3,(H,29,30)
InChIKeyDJUDOKQPIDHOMC-UHFFFAOYSA-N
MW454.69 g/mol
LogP7.70
Rot. Bonds23

About 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid

3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid (PubChem CID 140865770) has the molecular formula C27H50O5 and a molecular weight of 454.69 g/mol. Its IUPAC name is 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid.

Molecular Properties

Compound Name3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid
PubChem CID140865770
Molecular FormulaC27H50O5
Molecular Weight454.69 g/mol
Exact Mass454.37
IUPAC Name3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC(=CC(=O)O)OC(=O)CC(O)CCCCCCCC
InChIInChI=1S/C27H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-25(23-26(29)30)32-27(31)22-24(28)20-18-16-10-8-6-4-2/h23-24,28H,3-22H2,1-2H3,(H,29,30)
InChIKeyDJUDOKQPIDHOMC-UHFFFAOYSA-N
XLogP7.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 57.70
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid 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

3-(3-hydroxynonanoyloxy)dodec-2-enoic acid
CID 140865803
3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid
CID 140865779
dodecanoyl 3-hydroxytetradecanoate
CID 175532519
(Z,5R)-5-hydroxy-3-methoxydec-2-enoic acid
CID 162854311
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
decanoyl 7-hydroxyoctacosanoate
CID 91199944
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid
CID 140865830
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid?
The IUPAC name of 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid (CID 140865770) is 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid.
What is the SMILES notation for 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid?
The canonical SMILES for 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid is CCCCCCCCCCCCCC(=CC(=O)O)OC(=O)CC(O)CCCCCCCC.
What is the InChIKey of 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid?
The InChIKey is DJUDOKQPIDHOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-25(23-26(29)30)32-27(31)22-24(28)20-18-16-10-8-6-4-2/h23-24,28H,3-22H2,1-2H3,(H,29,30).
What are the key properties of 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid?
3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid has a molecular weight of 454.69 g/mol, XLogP of 7.70, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid is sourced from PubChem (CID 140865770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).