12-nonoxy-12-oxododecanoic acid

C21H40O4 — CID 156769757

IUPAC12-nonoxy-12-oxododecanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19-25-21(24)18-15-12-9-7-6-8-11-14-17-20(22)23/h2-19H2,1H3,(H,22,23)
InChIKeyGCZAINIMNWSBFQ-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.27
Rot. Bonds19

About 12-nonoxy-12-oxododecanoic acid

12-nonoxy-12-oxododecanoic acid (PubChem CID 156769757) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 12-nonoxy-12-oxododecanoic acid.

Molecular Properties

Compound Name12-nonoxy-12-oxododecanoic acid
PubChem CID156769757
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name12-nonoxy-12-oxododecanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19-25-21(24)18-15-12-9-7-6-8-11-14-17-20(22)23/h2-19H2,1H3,(H,22,23)
InChIKeyGCZAINIMNWSBFQ-UHFFFAOYSA-N
XLogP6.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.27
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
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
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

Frequently Asked Questions

What is the IUPAC name of 12-nonoxy-12-oxododecanoic acid?
The IUPAC name of 12-nonoxy-12-oxododecanoic acid (CID 156769757) is 12-nonoxy-12-oxododecanoic acid.
What is the SMILES notation for 12-nonoxy-12-oxododecanoic acid?
The canonical SMILES for 12-nonoxy-12-oxododecanoic acid is CCCCCCCCCOC(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-nonoxy-12-oxododecanoic acid?
The InChIKey is GCZAINIMNWSBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19-25-21(24)18-15-12-9-7-6-8-11-14-17-20(22)23/h2-19H2,1H3,(H,22,23).
What are the key properties of 12-nonoxy-12-oxododecanoic acid?
12-nonoxy-12-oxododecanoic acid has a molecular weight of 356.55 g/mol, XLogP of 6.27, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-nonoxy-12-oxododecanoic acid is sourced from PubChem (CID 156769757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).