8-dodecanoyloxy-8-oxooctanoic acid

C20H36O5 — CID 175147193

IUPAC8-dodecanoyloxy-8-oxooctanoic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCC(=O)O
InChIInChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-13-16-19(23)25-20(24)17-14-11-10-12-15-18(21)22/h2-17H2,1H3,(H,21,22)
InChIKeyUCDLHSFTOMTDIL-UHFFFAOYSA-N
MW356.50 g/mol
LogP5.40
Rot. Bonds17

About 8-dodecanoyloxy-8-oxooctanoic acid

8-dodecanoyloxy-8-oxooctanoic acid (PubChem CID 175147193) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 8-dodecanoyloxy-8-oxooctanoic acid.

Molecular Properties

Compound Name8-dodecanoyloxy-8-oxooctanoic acid
PubChem CID175147193
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name8-dodecanoyloxy-8-oxooctanoic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCC(=O)O
InChIInChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-13-16-19(23)25-20(24)17-14-11-10-12-15-18(21)22/h2-17H2,1H3,(H,21,22)
InChIKeyUCDLHSFTOMTDIL-UHFFFAOYSA-N
XLogP5.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

9-decanoyloxy-9-oxononanoic acid
CID 170637743
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
aluminum;calcium;magnesium;zinc;barium(2+);copper(1+);octadecanoic acid;tris(octadecanoyl octadecanoate)
CID 174429720
acetic acid;octadecanoyl octadecanoate
CID 174501345
dodecanoyl dodecanoate;sulfane
CID 174888621
octanoic acid;propanoic acid;ruthenium
CID 173427049
ethane;octadecanoyl octadecanoate
CID 174636018

Frequently Asked Questions

What is the IUPAC name of 8-dodecanoyloxy-8-oxooctanoic acid?
The IUPAC name of 8-dodecanoyloxy-8-oxooctanoic acid (CID 175147193) is 8-dodecanoyloxy-8-oxooctanoic acid.
What is the SMILES notation for 8-dodecanoyloxy-8-oxooctanoic acid?
The canonical SMILES for 8-dodecanoyloxy-8-oxooctanoic acid is CCCCCCCCCCCC(=O)OC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-dodecanoyloxy-8-oxooctanoic acid?
The InChIKey is UCDLHSFTOMTDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-13-16-19(23)25-20(24)17-14-11-10-12-15-18(21)22/h2-17H2,1H3,(H,21,22).
What are the key properties of 8-dodecanoyloxy-8-oxooctanoic acid?
8-dodecanoyloxy-8-oxooctanoic acid has a molecular weight of 356.50 g/mol, XLogP of 5.40, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-dodecanoyloxy-8-oxooctanoic acid is sourced from PubChem (CID 175147193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).