2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid

C23H42O6 — CID 129046146

IUPAC2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(C)(COCOCCCOC(=O)C1CCCCC1C(=O)O)CC(C)(C)C
InChIInChI=1S/C23H42O6/c1-17(2)23(6,14-22(3,4)5)15-28-16-27-12-9-13-29-21(26)19-11-8-7-10-18(19)20(24)25/h17-19H,7-16H2,1-6H3,(H,24,25)
InChIKeyOEEHEFSLUKQSHO-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.90
Rot. Bonds12

About 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid

2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 129046146) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID129046146
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(C)(COCOCCCOC(=O)C1CCCCC1C(=O)O)CC(C)(C)C
InChIInChI=1S/C23H42O6/c1-17(2)23(6,14-22(3,4)5)15-28-16-27-12-9-13-29-21(26)19-11-8-7-10-18(19)20(24)25/h17-19H,7-16H2,1-6H3,(H,24,25)
InChIKeyOEEHEFSLUKQSHO-UHFFFAOYSA-N
XLogP4.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid (CID 129046146) is 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid is CC(C)C(C)(COCOCCCOC(=O)C1CCCCC1C(=O)O)CC(C)(C)C.
What is the InChIKey of 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is OEEHEFSLUKQSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-17(2)23(6,14-22(3,4)5)15-28-16-27-12-9-13-29-21(26)19-11-8-7-10-18(19)20(24)25/h17-19H,7-16H2,1-6H3,(H,24,25).
What are the key properties of 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 414.58 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4,4-trimethyl-2-propan-2-ylpentoxy)methoxy]propoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129046146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).