2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid

C19H32O6 — CID 23541539

IUPAC2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C19H32O6/c1-4-19(2,3)18(23)25-13-9-5-8-12-24-17(22)15-11-7-6-10-14(15)16(20)21/h14-15H,4-13H2,1-3H3,(H,20,21)
InChIKeyVPDFXPKKLGXTTC-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.57
Rot. Bonds10

About 2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid

2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 23541539) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID23541539
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C19H32O6/c1-4-19(2,3)18(23)25-13-9-5-8-12-24-17(22)15-11-7-6-10-14(15)16(20)21/h14-15H,4-13H2,1-3H3,(H,20,21)
InChIKeyVPDFXPKKLGXTTC-UHFFFAOYSA-N
XLogP3.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.57
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-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid (CID 23541539) is 2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCCCCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is VPDFXPKKLGXTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-4-19(2,3)18(23)25-13-9-5-8-12-24-17(22)15-11-7-6-10-14(15)16(20)21/h14-15H,4-13H2,1-3H3,(H,20,21).
What are the key properties of 2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 356.46 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23541539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).