3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid

C30H54O5 — CID 140865830

IUPAC3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC(=CC(=O)O)OC(=O)C=C(O)CCCCCCCCCCC
InChIInChI=1S/C30H54O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(26-29(32)33)35-30(34)25-27(31)23-21-19-17-15-12-10-8-6-4-2/h25-26,31H,3-24H2,1-2H3,(H,32,33)
InChIKeyXQOOKTPNQUMBHQ-UHFFFAOYSA-N
MW494.76 g/mol
LogP9.56
Rot. Bonds25

About 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid

3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid (PubChem CID 140865830) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid.

Molecular Properties

Compound Name3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid
PubChem CID140865830
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC(=CC(=O)O)OC(=O)C=C(O)CCCCCCCCCCC
InChIInChI=1S/C30H54O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(26-29(32)33)35-30(34)25-27(31)23-21-19-17-15-12-10-8-6-4-2/h25-26,31H,3-24H2,1-2H3,(H,32,33)
InChIKeyXQOOKTPNQUMBHQ-UHFFFAOYSA-N
XLogP9.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 59.56
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

methyl 3-hydroxyoct-2-enoate
CID 139933241
3-(3-hydroxynonanoyloxy)dodec-2-enoic acid
CID 140865803
3-(3-hydroxyhexadecanoyloxy)dec-2-enoic acid
CID 140865779
3-(3-hydroxyundecanoyloxy)hexadec-2-enoic acid
CID 140865770
(Z)-11-hydroxynonadec-10-en-9-one
CID 58983053
(Z)-7-hydroxyhexacos-7-en-9-one
CID 122377980
3-(3-hydroxydec-2-enoyloxy)octanoic acid
CID 140865721
3-(3-hydroxydec-2-enoyloxy)nonanoic acid
CID 140865772
3-(3-hydroxydodec-2-enoyloxy)octanoic acid
CID 140865768
(E)-3-ethylundec-2-enoic acid
CID 19989078
(E)-3-heptylundec-2-enoic acid
CID 176810825
(Z)-2-decylbut-2-enedioic acid
CID 18386424

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid?
The IUPAC name of 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid (CID 140865830) is 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid.
What is the SMILES notation for 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid?
The canonical SMILES for 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid is CCCCCCCCCCCCCC(=CC(=O)O)OC(=O)C=C(O)CCCCCCCCCCC.
What is the InChIKey of 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid?
The InChIKey is XQOOKTPNQUMBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(26-29(32)33)35-30(34)25-27(31)23-21-19-17-15-12-10-8-6-4-2/h25-26,31H,3-24H2,1-2H3,(H,32,33).
What are the key properties of 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid?
3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid has a molecular weight of 494.76 g/mol, XLogP of 9.56, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid is sourced from PubChem (CID 140865830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).