6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C21H34O6 — CID 71063228

IUPAC6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)C(C)(C(=O)OCCOC(=O)C1CC=CCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C21H34O6/c1-7-14(2)21(6,20(3,4)5)19(25)27-13-12-26-18(24)16-11-9-8-10-15(16)17(22)23/h8-9,14-16H,7,10-13H2,1-6H3,(H,22,23)
InChIKeyWTNVRFLGJMWXEQ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.84
Rot. Bonds8

About 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 71063228) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID71063228
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)C(C)(C(=O)OCCOC(=O)C1CC=CCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C21H34O6/c1-7-14(2)21(6,20(3,4)5)19(25)27-13-12-26-18(24)16-11-9-8-10-15(16)17(22)23/h8-9,14-16H,7,10-13H2,1-6H3,(H,22,23)
InChIKeyWTNVRFLGJMWXEQ-UHFFFAOYSA-N
XLogP3.84
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 59736404
6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476193
2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate
CID 126765585
6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 20841611
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 123665169
6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471127

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 71063228) is 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is CCC(C)C(C)(C(=O)OCCOC(=O)C1CC=CCC1C(=O)O)C(C)(C)C.
What is the InChIKey of 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WTNVRFLGJMWXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-7-14(2)21(6,20(3,4)5)19(25)27-13-12-26-18(24)16-11-9-8-10-15(16)17(22)23/h8-9,14-16H,7,10-13H2,1-6H3,(H,22,23).
What are the key properties of 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 71063228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).