3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid

C26H48O5 — CID 140865779

IUPAC3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid
SMILESCCCCCCCCCCCCCC(O)CC(=O)OC(=CC(=O)O)CCCCCCC
InChIInChI=1S/C26H48O5/c1-3-5-7-9-10-11-12-13-14-16-17-19-23(27)21-26(30)31-24(22-25(28)29)20-18-15-8-6-4-2/h22-23,27H,3-21H2,1-2H3,(H,28,29)
InChIKeyKGZJVPLBCQDHAL-UHFFFAOYSA-N
MW440.67 g/mol
LogP7.31
Rot. Bonds22

About 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid

3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid (PubChem CID 140865779) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid.

Molecular Properties

Compound Name3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid
PubChem CID140865779
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Name3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid
SMILESCCCCCCCCCCCCCC(O)CC(=O)OC(=CC(=O)O)CCCCCCC
InChIInChI=1S/C26H48O5/c1-3-5-7-9-10-11-12-13-14-16-17-19-23(27)21-26(30)31-24(22-25(28)29)20-18-15-8-6-4-2/h22-23,27H,3-21H2,1-2H3,(H,28,29)
InChIKeyKGZJVPLBCQDHAL-UHFFFAOYSA-N
XLogP7.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.31
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'}

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Related Compounds

3-(3-hydroxynonanoyloxy)dodec-2-enoic acid
CID 140865803
3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid
CID 140865770
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-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid?
The IUPAC name of 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid (CID 140865779) is 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid.
What is the SMILES notation for 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid?
The canonical SMILES for 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid is CCCCCCCCCCCCCC(O)CC(=O)OC(=CC(=O)O)CCCCCCC.
What is the InChIKey of 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid?
The InChIKey is KGZJVPLBCQDHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O5/c1-3-5-7-9-10-11-12-13-14-16-17-19-23(27)21-26(30)31-24(22-25(28)29)20-18-15-8-6-4-2/h22-23,27H,3-21H2,1-2H3,(H,28,29).
What are the key properties of 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid?
3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid has a molecular weight of 440.67 g/mol, XLogP of 7.31, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid is sourced from PubChem (CID 140865779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).