18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid

C23H42O6 — CID 86116026

IUPAC18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
SMILESCCOC(=O)C(CCCCCCCCCCCCCCCC(=O)O)C(=O)OCC
InChIInChI=1S/C23H42O6/c1-3-28-22(26)20(23(27)29-4-2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(24)25/h20H,3-19H2,1-2H3,(H,24,25)
InChIKeyRRPNJDIGTQHTKH-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.66
Rot. Bonds20

About 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid

18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid (PubChem CID 86116026) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
PubChem CID86116026
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
SMILESCCOC(=O)C(CCCCCCCCCCCCCCCC(=O)O)C(=O)OCC
InChIInChI=1S/C23H42O6/c1-3-28-22(26)20(23(27)29-4-2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(24)25/h20H,3-19H2,1-2H3,(H,24,25)
InChIKeyRRPNJDIGTQHTKH-UHFFFAOYSA-N
XLogP5.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
9-aminopentadecanoic acid
CID 87304604
7-aminoundecanoic acid
CID 87457372
11-aminotetradecanoic acid
CID 87305919
6,7-diaminononanoic acid
CID 22628832
diethyl 2-(12-trimethylsilyldodecyl)propanedioate
CID 86200825
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
23-ethoxy-23-oxotricosanoic acid
CID 67326593
14-aminopentadecanoic acid
CID 87306551
10-aminoundecanoic acid
CID 3771397

Frequently Asked Questions

What is the IUPAC name of 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid?
The IUPAC name of 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid (CID 86116026) is 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid.
What is the SMILES notation for 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid?
The canonical SMILES for 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid is CCOC(=O)C(CCCCCCCCCCCCCCCC(=O)O)C(=O)OCC.
What is the InChIKey of 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid?
The InChIKey is RRPNJDIGTQHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-3-28-22(26)20(23(27)29-4-2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(24)25/h20H,3-19H2,1-2H3,(H,24,25).
What are the key properties of 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid?
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid has a molecular weight of 414.58 g/mol, XLogP of 5.66, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid is sourced from PubChem (CID 86116026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).