12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid

C32H62O4 — CID 141458403

IUPAC12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid
SMILESCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC(=O)O)C(CC)CCCC
InChIInChI=1S/C32H62O4/c1-4-7-9-10-11-12-13-16-19-22-26-30(29(6-3)25-8-5-2)36-32(35)28-24-21-18-15-14-17-20-23-27-31(33)34/h29-30H,4-28H2,1-3H3,(H,33,34)
InChIKeyMFNBZXBEUIHVFD-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.41
Rot. Bonds28

About 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid

12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid (PubChem CID 141458403) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid.

Molecular Properties

Compound Name12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid
PubChem CID141458403
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid
SMILESCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC(=O)O)C(CC)CCCC
InChIInChI=1S/C32H62O4/c1-4-7-9-10-11-12-13-16-19-22-26-30(29(6-3)25-8-5-2)36-32(35)28-24-21-18-15-14-17-20-23-27-31(33)34/h29-30H,4-28H2,1-3H3,(H,33,34)
InChIKeyMFNBZXBEUIHVFD-UHFFFAOYSA-N
XLogP10.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid
CID 141458409
6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 175332493
20-tetradecanoyloxytetracosanoic acid
CID 133048465
18-hexadecanoyloxydocosanoic acid
CID 133048918
16-hexadecanoyloxyicosanoic acid
CID 133048898
20-octadecanoyloxytetracosanoic acid
CID 133049399
7-decanoyloxyundecanoic acid
CID 138196839
13-docosanoyloxyheptadecanoic acid
CID 133050731
12-heptadecanoyloxytetradecanoic acid
CID 133049066
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
15-octadecanoyloxyheptadecanoic acid
CID 133049342
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298

Frequently Asked Questions

What is the IUPAC name of 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid?
The IUPAC name of 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid (CID 141458403) is 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid.
What is the SMILES notation for 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid?
The canonical SMILES for 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid is CCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC(=O)O)C(CC)CCCC.
What is the InChIKey of 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid?
The InChIKey is MFNBZXBEUIHVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-4-7-9-10-11-12-13-16-19-22-26-30(29(6-3)25-8-5-2)36-32(35)28-24-21-18-15-14-17-20-23-27-31(33)34/h29-30H,4-28H2,1-3H3,(H,33,34).
What are the key properties of 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid?
12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid has a molecular weight of 510.84 g/mol, XLogP of 10.41, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid is sourced from PubChem (CID 141458403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).