12,13-dioxodocosanoic acid

C22H40O4 — CID 139775715

IUPAC12,13-dioxodocosanoic acid
SMILESCCCCCCCCCC(=O)C(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-8-11-14-17-20(23)21(24)18-15-12-9-6-7-10-13-16-19-22(25)26/h2-19H2,1H3,(H,25,26)
InChIKeyBMHGZQZFTOYYFK-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.25
Rot. Bonds20

About 12,13-dioxodocosanoic acid

12,13-dioxodocosanoic acid (PubChem CID 139775715) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 12,13-dioxodocosanoic acid.

Molecular Properties

Compound Name12,13-dioxodocosanoic acid
PubChem CID139775715
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name12,13-dioxodocosanoic acid
SMILESCCCCCCCCCC(=O)C(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-8-11-14-17-20(23)21(24)18-15-12-9-6-7-10-13-16-19-22(25)26/h2-19H2,1H3,(H,25,26)
InChIKeyBMHGZQZFTOYYFK-UHFFFAOYSA-N
XLogP6.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.25
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of 12,13-dioxodocosanoic acid?
The IUPAC name of 12,13-dioxodocosanoic acid (CID 139775715) is 12,13-dioxodocosanoic acid.
What is the SMILES notation for 12,13-dioxodocosanoic acid?
The canonical SMILES for 12,13-dioxodocosanoic acid is CCCCCCCCCC(=O)C(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12,13-dioxodocosanoic acid?
The InChIKey is BMHGZQZFTOYYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-2-3-4-5-8-11-14-17-20(23)21(24)18-15-12-9-6-7-10-13-16-19-22(25)26/h2-19H2,1H3,(H,25,26).
What are the key properties of 12,13-dioxodocosanoic acid?
12,13-dioxodocosanoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.25, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dioxodocosanoic acid is sourced from PubChem (CID 139775715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).