2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid

C21H34O6 — CID 70972573

IUPAC2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC1(C(=O)OCCOC(=O)C2CCCCC2C(=O)O)CC1(C)C
InChIInChI=1S/C21H34O6/c1-19(2,3)12-21(13-20(21,4)5)18(25)27-11-10-26-17(24)15-9-7-6-8-14(15)16(22)23/h14-15H,6-13H2,1-5H3,(H,22,23)
InChIKeyTWZJURMYFMRQDA-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.82
Rot. Bonds7

About 2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid

2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 70972573) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID70972573
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC1(C(=O)OCCOC(=O)C2CCCCC2C(=O)O)CC1(C)C
InChIInChI=1S/C21H34O6/c1-19(2,3)12-21(13-20(21,4)5)18(25)27-11-10-26-17(24)15-9-7-6-8-14(15)16(22)23/h14-15H,6-13H2,1-5H3,(H,22,23)
InChIKeyTWZJURMYFMRQDA-UHFFFAOYSA-N
XLogP3.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.82
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-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 70972573) is 2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid is CC(C)(C)CC1(C(=O)OCCOC(=O)C2CCCCC2C(=O)O)CC1(C)C.
What is the InChIKey of 2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is TWZJURMYFMRQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-19(2,3)12-21(13-20(21,4)5)18(25)27-11-10-26-17(24)15-9-7-6-8-14(15)16(22)23/h14-15H,6-13H2,1-5H3,(H,22,23).
What are the key properties of 2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70972573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).