3-(3-hydroxydodec-2-enoyloxy)octanoic acid

C20H36O5 — CID 140865768

IUPAC3-(3-hydroxydodec-2-enoyloxy)octanoic acid
SMILESCCCCCCCCCC(O)=CC(=O)OC(CCCCC)CC(=O)O
InChIInChI=1S/C20H36O5/c1-3-5-7-8-9-10-12-13-17(21)15-20(24)25-18(16-19(22)23)14-11-6-4-2/h15,18,21H,3-14,16H2,1-2H3,(H,22,23)
InChIKeyFSZAUFNROXPGIX-UHFFFAOYSA-N
MW356.50 g/mol
LogP5.54
Rot. Bonds16

About 3-(3-hydroxydodec-2-enoyloxy)octanoic acid

3-(3-hydroxydodec-2-enoyloxy)octanoic acid (PubChem CID 140865768) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 3-(3-hydroxydodec-2-enoyloxy)octanoic acid.

Molecular Properties

Compound Name3-(3-hydroxydodec-2-enoyloxy)octanoic acid
PubChem CID140865768
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name3-(3-hydroxydodec-2-enoyloxy)octanoic acid
SMILESCCCCCCCCCC(O)=CC(=O)OC(CCCCC)CC(=O)O
InChIInChI=1S/C20H36O5/c1-3-5-7-8-9-10-12-13-17(21)15-20(24)25-18(16-19(22)23)14-11-6-4-2/h15,18,21H,3-14,16H2,1-2H3,(H,22,23)
InChIKeyFSZAUFNROXPGIX-UHFFFAOYSA-N
XLogP5.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.50
LogP ≤ 55.54
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-hydroxydec-2-enoyloxy)octanoic acid
CID 140865721
3-(3-hydroxydec-2-enoyloxy)nonanoic acid
CID 140865772
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-pentadecanoyloxydodecanoic acid
CID 171117414
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
(3R)-3-acetyloxynonanoic acid
CID 54016264
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxydodec-2-enoyloxy)octanoic acid?
The IUPAC name of 3-(3-hydroxydodec-2-enoyloxy)octanoic acid (CID 140865768) is 3-(3-hydroxydodec-2-enoyloxy)octanoic acid.
What is the SMILES notation for 3-(3-hydroxydodec-2-enoyloxy)octanoic acid?
The canonical SMILES for 3-(3-hydroxydodec-2-enoyloxy)octanoic acid is CCCCCCCCCC(O)=CC(=O)OC(CCCCC)CC(=O)O.
What is the InChIKey of 3-(3-hydroxydodec-2-enoyloxy)octanoic acid?
The InChIKey is FSZAUFNROXPGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-3-5-7-8-9-10-12-13-17(21)15-20(24)25-18(16-19(22)23)14-11-6-4-2/h15,18,21H,3-14,16H2,1-2H3,(H,22,23).
What are the key properties of 3-(3-hydroxydodec-2-enoyloxy)octanoic acid?
3-(3-hydroxydodec-2-enoyloxy)octanoic acid has a molecular weight of 356.50 g/mol, XLogP of 5.54, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxydodec-2-enoyloxy)octanoic acid is sourced from PubChem (CID 140865768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).