4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid

C24H46O4 — CID 141061817

IUPAC4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid
SMILESCCCCC(C)C(CCCC)(CCCC)C1(CCCC)OOC1(CC)C(=O)O
InChIInChI=1S/C24H46O4/c1-7-12-16-20(6)22(17-13-8-2,18-14-9-3)24(19-15-10-4)23(11-5,21(25)26)27-28-24/h20H,7-19H2,1-6H3,(H,25,26)
InChIKeyANGQZLXFYIBQMR-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.30
Rot. Bonds16

About 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid

4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid (PubChem CID 141061817) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid.

Molecular Properties

Compound Name4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid
PubChem CID141061817
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid
SMILESCCCCC(C)C(CCCC)(CCCC)C1(CCCC)OOC1(CC)C(=O)O
InChIInChI=1S/C24H46O4/c1-7-12-16-20(6)22(17-13-8-2,18-14-9-3)24(19-15-10-4)23(11-5,21(25)26)27-28-24/h20H,7-19H2,1-6H3,(H,25,26)
InChIKeyANGQZLXFYIBQMR-UHFFFAOYSA-N
XLogP7.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3-ethyl-4-propyldioxetane-3-carboxylic acid
CID 87813659
3-butyldioxirane-3-carboxylic acid
CID 54475704
potassium 2,2,3-trimethylheptanoate
CID 175224943
3-hydroxy-3,4-dimethyloctan-2-one
CID 87291825
magnesium;2-hexan-2-yl-2-methylpropanedioic acid;hydride
CID 174967737
3-methyl-2-octyl-2-propylundecanoic acid
CID 91171107
5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
calcium;hydride;2-methylhexanoic acid
CID 173227921
4,5-dibutyl-2-methylnonanoic acid
CID 175503696
7,9-dimethylpentadecane-8,8-disulfonic acid
CID 89439516
methane;1,1,1-trifluoro-2-methylhexane
CID 161476124
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid?
The IUPAC name of 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid (CID 141061817) is 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid.
What is the SMILES notation for 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid?
The canonical SMILES for 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid is CCCCC(C)C(CCCC)(CCCC)C1(CCCC)OOC1(CC)C(=O)O.
What is the InChIKey of 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid?
The InChIKey is ANGQZLXFYIBQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-7-12-16-20(6)22(17-13-8-2,18-14-9-3)24(19-15-10-4)23(11-5,21(25)26)27-28-24/h20H,7-19H2,1-6H3,(H,25,26).
What are the key properties of 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid?
4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid has a molecular weight of 398.63 g/mol, XLogP of 7.30, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-(5-butyl-6-methyldecan-5-yl)-3-ethyldioxetane-3-carboxylic acid is sourced from PubChem (CID 141061817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).