2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid

C22H38O6 — CID 71063240

IUPAC2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(C)(C(=O)OCCCOC(=O)C1CCCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C22H38O6/c1-7-15(2)22(6,21(3,4)5)20(26)28-14-10-13-27-19(25)17-12-9-8-11-16(17)18(23)24/h15-17H,7-14H2,1-6H3,(H,23,24)
InChIKeyJPWDEFCZASNJBB-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.45
Rot. Bonds9

About 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid

2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 71063240) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID71063240
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(C)(C(=O)OCCCOC(=O)C1CCCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C22H38O6/c1-7-15(2)22(6,21(3,4)5)20(26)28-14-10-13-27-19(25)17-12-9-8-11-16(17)18(23)24/h15-17H,7-14H2,1-6H3,(H,23,24)
InChIKeyJPWDEFCZASNJBB-UHFFFAOYSA-N
XLogP4.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid (CID 71063240) is 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid is CCC(C)C(C)(C(=O)OCCCOC(=O)C1CCCCC1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is JPWDEFCZASNJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-7-15(2)22(6,21(3,4)5)20(26)28-14-10-13-27-19(25)17-12-9-8-11-16(17)18(23)24/h15-17H,7-14H2,1-6H3,(H,23,24).
What are the key properties of 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 398.54 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-tert-butyl-2,3-dimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71063240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).