3,16-dioxooctadecanedioic acid

C18H30O6 — CID 22644280

IUPAC3,16-dioxooctadecanedioic acid
SMILESO=C(O)CC(=O)CCCCCCCCCCCCC(=O)CC(=O)O
InChIInChI=1S/C18H30O6/c19-15(13-17(21)22)11-9-7-5-3-1-2-4-6-8-10-12-16(20)14-18(23)24/h1-14H2,(H,21,22)(H,23,24)
InChIKeyILKQRMFLJNGSQO-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.76
Rot. Bonds17

About 3,16-dioxooctadecanedioic acid

3,16-dioxooctadecanedioic acid (PubChem CID 22644280) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 3,16-dioxooctadecanedioic acid.

Molecular Properties

Compound Name3,16-dioxooctadecanedioic acid
PubChem CID22644280
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name3,16-dioxooctadecanedioic acid
SMILESO=C(O)CC(=O)CCCCCCCCCCCCC(=O)CC(=O)O
InChIInChI=1S/C18H30O6/c19-15(13-17(21)22)11-9-7-5-3-1-2-4-6-8-10-12-16(20)14-18(23)24/h1-14H2,(H,21,22)(H,23,24)
InChIKeyILKQRMFLJNGSQO-UHFFFAOYSA-N
XLogP3.76
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-oxoheptanoic acid
CID 22488478
3-oxoundec-10-enoic acid
CID 126707830
13-methyl-3-oxotetradecanoic acid
CID 171037403
6,8-dioxotridecanedioic acid
CID 59648927
11-hydroxy-3-oxododecanoic acid
CID 644255
5,5-dihydroxy-3,12-dioxotetradecanedioic acid
CID 54332056
3-methylidene-5-oxopentadecanedioic acid
CID 23469780
icosanedioic acid;propanedioic acid
CID 87463757
octanedioic acid;propanedioic acid
CID 159733947
sodium;ethanamine;gold;hydride;3-oxohexadecanoic acid
CID 174790756
3-oxohexanedioic acid;sulfane
CID 174916165
6-(dimethylamino)-3-oxohexanoic acid
CID 174931957

Frequently Asked Questions

What is the IUPAC name of 3,16-dioxooctadecanedioic acid?
The IUPAC name of 3,16-dioxooctadecanedioic acid (CID 22644280) is 3,16-dioxooctadecanedioic acid.
What is the SMILES notation for 3,16-dioxooctadecanedioic acid?
The canonical SMILES for 3,16-dioxooctadecanedioic acid is O=C(O)CC(=O)CCCCCCCCCCCCC(=O)CC(=O)O.
What is the InChIKey of 3,16-dioxooctadecanedioic acid?
The InChIKey is ILKQRMFLJNGSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c19-15(13-17(21)22)11-9-7-5-3-1-2-4-6-8-10-12-16(20)14-18(23)24/h1-14H2,(H,21,22)(H,23,24).
What are the key properties of 3,16-dioxooctadecanedioic acid?
3,16-dioxooctadecanedioic acid has a molecular weight of 342.43 g/mol, XLogP of 3.76, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dioxooctadecanedioic acid is sourced from PubChem (CID 22644280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).