12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid

C21H36O6S — CID 20547392

IUPAC12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid
SMILESCC1COC(=O)C(CCCCCCCCCCCC(=O)O)CSCCC(=O)O1
InChIInChI=1S/C21H36O6S/c1-17-15-26-21(25)18(16-28-14-13-20(24)27-17)11-9-7-5-3-2-4-6-8-10-12-19(22)23/h17-18H,2-16H2,1H3,(H,22,23)
InChIKeyOZUJHQNHLHYWGP-UHFFFAOYSA-N
MW416.58 g/mol
LogP4.59
Rot. Bonds12

About 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid

12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid (PubChem CID 20547392) has the molecular formula C21H36O6S and a molecular weight of 416.58 g/mol. Its IUPAC name is 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid.

Molecular Properties

Compound Name12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid
PubChem CID20547392
Molecular FormulaC21H36O6S
Molecular Weight416.58 g/mol
Exact Mass416.22
IUPAC Name12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid
SMILESCC1COC(=O)C(CCCCCCCCCCCC(=O)O)CSCCC(=O)O1
InChIInChI=1S/C21H36O6S/c1-17-15-26-21(25)18(16-28-14-13-20(24)27-17)11-9-7-5-3-2-4-6-8-10-12-19(22)23/h17-18H,2-16H2,1H3,(H,22,23)
InChIKeyOZUJHQNHLHYWGP-UHFFFAOYSA-N
XLogP4.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10532956
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CID 10556278
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CID 10676312
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CID 10747017

Frequently Asked Questions

What is the IUPAC name of 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid?
The IUPAC name of 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid (CID 20547392) is 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid.
What is the SMILES notation for 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid?
The canonical SMILES for 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid is CC1COC(=O)C(CCCCCCCCCCCC(=O)O)CSCCC(=O)O1.
What is the InChIKey of 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid?
The InChIKey is OZUJHQNHLHYWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6S/c1-17-15-26-21(25)18(16-28-14-13-20(24)27-17)11-9-7-5-3-2-4-6-8-10-12-19(22)23/h17-18H,2-16H2,1H3,(H,22,23).
What are the key properties of 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid?
12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid has a molecular weight of 416.58 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid is sourced from PubChem (CID 20547392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).