2-oxotridecanedioic acid

C13H22O5 — CID 57104850

IUPAC2-oxotridecanedioic acid
SMILESO=C(O)CCCCCCCCCCC(=O)C(=O)O
InChIInChI=1S/C13H22O5/c14-11(13(17)18)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,15,16)(H,17,18)
InChIKeyHCMWRLPOYHNVRW-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.63
Rot. Bonds12

About 2-oxotridecanedioic acid

2-oxotridecanedioic acid (PubChem CID 57104850) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-oxotridecanedioic acid.

Molecular Properties

Compound Name2-oxotridecanedioic acid
PubChem CID57104850
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-oxotridecanedioic acid
SMILESO=C(O)CCCCCCCCCCC(=O)C(=O)O
InChIInChI=1S/C13H22O5/c14-11(13(17)18)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,15,16)(H,17,18)
InChIKeyHCMWRLPOYHNVRW-UHFFFAOYSA-N
XLogP2.63
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxononadecanedioic acid
CID 19882771
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of 2-oxotridecanedioic acid?
The IUPAC name of 2-oxotridecanedioic acid (CID 57104850) is 2-oxotridecanedioic acid.
What is the SMILES notation for 2-oxotridecanedioic acid?
The canonical SMILES for 2-oxotridecanedioic acid is O=C(O)CCCCCCCCCCC(=O)C(=O)O.
What is the InChIKey of 2-oxotridecanedioic acid?
The InChIKey is HCMWRLPOYHNVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c14-11(13(17)18)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,15,16)(H,17,18).
What are the key properties of 2-oxotridecanedioic acid?
2-oxotridecanedioic acid has a molecular weight of 258.31 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxotridecanedioic acid is sourced from PubChem (CID 57104850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).