3,4-dioxononadecanoic acid

C19H34O4 — CID 155267286

IUPAC3,4-dioxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)CC(=O)O
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)18(21)16-19(22)23/h2-16H2,1H3,(H,22,23)
InChIKeyNMOLTWBZLYDWFU-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.08
Rot. Bonds17

About 3,4-dioxononadecanoic acid

3,4-dioxononadecanoic acid (PubChem CID 155267286) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3,4-dioxononadecanoic acid.

Molecular Properties

Compound Name3,4-dioxononadecanoic acid
PubChem CID155267286
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name3,4-dioxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)CC(=O)O
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)18(21)16-19(22)23/h2-16H2,1H3,(H,22,23)
InChIKeyNMOLTWBZLYDWFU-UHFFFAOYSA-N
XLogP5.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

12,13-dioxodocosanoic acid
CID 139775715
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
octadecanoic acid;propanedioic acid
CID 159340862
CID 57488644
CID 57488644
2-oxoheptadecanoic acid
CID 5312901
2-oxotricosanoic acid
CID 5312932
pentakis(decanoic acid);tetradecanoic acid
CID 173200297
(1,12-13C2)dodecanoic acid
CID 71308916
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of 3,4-dioxononadecanoic acid?
The IUPAC name of 3,4-dioxononadecanoic acid (CID 155267286) is 3,4-dioxononadecanoic acid.
What is the SMILES notation for 3,4-dioxononadecanoic acid?
The canonical SMILES for 3,4-dioxononadecanoic acid is CCCCCCCCCCCCCCCC(=O)C(=O)CC(=O)O.
What is the InChIKey of 3,4-dioxononadecanoic acid?
The InChIKey is NMOLTWBZLYDWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)18(21)16-19(22)23/h2-16H2,1H3,(H,22,23).
What are the key properties of 3,4-dioxononadecanoic acid?
3,4-dioxononadecanoic acid has a molecular weight of 326.48 g/mol, XLogP of 5.08, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioxononadecanoic acid is sourced from PubChem (CID 155267286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).