2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid

C17H28O6 — CID 23443953

IUPAC2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCC
InChIInChI=1S/C17H28O6/c1-3-5-10-22-16(20)13-9-7-8-12(15(18)19)14(13)17(21)23-11-6-4-2/h12-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyKIDXIFHPAFUXNU-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.79
Rot. Bonds9

About 2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid

2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23443953) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23443953
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCC
InChIInChI=1S/C17H28O6/c1-3-5-10-22-16(20)13-9-7-8-12(15(18)19)14(13)17(21)23-11-6-4-2/h12-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyKIDXIFHPAFUXNU-UHFFFAOYSA-N
XLogP2.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.79
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-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23443953) is 2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCOC(=O)C1CCCC(C(=O)O)C1C(=O)OCCCC.
What is the InChIKey of 2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is KIDXIFHPAFUXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-3-5-10-22-16(20)13-9-7-8-12(15(18)19)14(13)17(21)23-11-6-4-2/h12-14H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid?
2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(butoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23443953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).