2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid

C23H40O6 — CID 129046145

IUPAC2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCCOC(=O)C1CCCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H40O6/c1-21(2,3)15-23(7,22(4,5)6)20(27)29-14-10-13-28-19(26)17-12-9-8-11-16(17)18(24)25/h16-17H,8-15H2,1-7H3,(H,24,25)
InChIKeyKCQHZBAESNJRGU-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.84
Rot. Bonds8

About 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid

2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 129046145) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID129046145
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCCOC(=O)C1CCCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H40O6/c1-21(2,3)15-23(7,22(4,5)6)20(27)29-14-10-13-28-19(26)17-12-9-8-11-16(17)18(24)25/h16-17H,8-15H2,1-7H3,(H,24,25)
InChIKeyKCQHZBAESNJRGU-UHFFFAOYSA-N
XLogP4.84
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.84
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-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid (CID 129046145) is 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid is CC(C)(C)CC(C)(C(=O)OCCCOC(=O)C1CCCCC1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is KCQHZBAESNJRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6/c1-21(2,3)15-23(7,22(4,5)6)20(27)29-14-10-13-28-19(26)17-12-9-8-11-16(17)18(24)25/h16-17H,8-15H2,1-7H3,(H,24,25).
What are the key properties of 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 412.57 g/mol, XLogP of 4.84, 8 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-2,4,4-trimethylpentanoyl)oxypropoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129046145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).