3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid

C21H36O6 — CID 66984266

IUPAC3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCOC(=O)C1CCC(C(=O)O)CC1C(=O)OCCCC(C)C
InChIInChI=1S/C21H36O6/c1-14(2)7-5-11-26-20(24)17-10-9-16(19(22)23)13-18(17)21(25)27-12-6-8-15(3)4/h14-18H,5-13H2,1-4H3,(H,22,23)
InChIKeyCCLIMIPAVLRRMJ-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.06
Rot. Bonds11

About 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid

3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 66984266) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID66984266
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCOC(=O)C1CCC(C(=O)O)CC1C(=O)OCCCC(C)C
InChIInChI=1S/C21H36O6/c1-14(2)7-5-11-26-20(24)17-10-9-16(19(22)23)13-18(17)21(25)27-12-6-8-15(3)4/h14-18H,5-13H2,1-4H3,(H,22,23)
InChIKeyCCLIMIPAVLRRMJ-UHFFFAOYSA-N
XLogP4.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.06
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 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid (CID 66984266) is 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCOC(=O)C1CCC(C(=O)O)CC1C(=O)OCCCC(C)C.
What is the InChIKey of 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is CCLIMIPAVLRRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-14(2)7-5-11-26-20(24)17-10-9-16(19(22)23)13-18(17)21(25)27-12-6-8-15(3)4/h14-18H,5-13H2,1-4H3,(H,22,23).
What are the key properties of 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid?
3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 384.51 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66984266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).