12-hexadecoxy-12-oxododecanoic acid

C28H54O4 — CID 174602143

IUPAC12-hexadecoxy-12-oxododecanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C28H54O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-26-32-28(31)25-22-19-16-13-12-15-18-21-24-27(29)30/h2-26H2,1H3,(H,29,30)
InChIKeyNOJLSHZWJBKSAW-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.00
Rot. Bonds26

About 12-hexadecoxy-12-oxododecanoic acid

12-hexadecoxy-12-oxododecanoic acid (PubChem CID 174602143) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 12-hexadecoxy-12-oxododecanoic acid.

Molecular Properties

Compound Name12-hexadecoxy-12-oxododecanoic acid
PubChem CID174602143
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name12-hexadecoxy-12-oxododecanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C28H54O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-26-32-28(31)25-22-19-16-13-12-15-18-21-24-27(29)30/h2-26H2,1H3,(H,29,30)
InChIKeyNOJLSHZWJBKSAW-UHFFFAOYSA-N
XLogP9.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.00
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

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001

Frequently Asked Questions

What is the IUPAC name of 12-hexadecoxy-12-oxododecanoic acid?
The IUPAC name of 12-hexadecoxy-12-oxododecanoic acid (CID 174602143) is 12-hexadecoxy-12-oxododecanoic acid.
What is the SMILES notation for 12-hexadecoxy-12-oxododecanoic acid?
The canonical SMILES for 12-hexadecoxy-12-oxododecanoic acid is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-hexadecoxy-12-oxododecanoic acid?
The InChIKey is NOJLSHZWJBKSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-26-32-28(31)25-22-19-16-13-12-15-18-21-24-27(29)30/h2-26H2,1H3,(H,29,30).
What are the key properties of 12-hexadecoxy-12-oxododecanoic acid?
12-hexadecoxy-12-oxododecanoic acid has a molecular weight of 454.74 g/mol, XLogP of 9.00, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hexadecoxy-12-oxododecanoic acid is sourced from PubChem (CID 174602143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).