2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid

C14H20O6 — CID 54220414

IUPAC2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OC(C)COC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H20O6/c1-3-12(15)20-9(2)8-19-14(18)11-7-5-4-6-10(11)13(16)17/h3,9-11H,1,4-8H2,2H3,(H,16,17)
InChIKeyQCEKLCUJJVETJV-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.54
Rot. Bonds6

About 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid

2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 54220414) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID54220414
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OC(C)COC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H20O6/c1-3-12(15)20-9(2)8-19-14(18)11-7-5-4-6-10(11)13(16)17/h3,9-11H,1,4-8H2,2H3,(H,16,17)
InChIKeyQCEKLCUJJVETJV-UHFFFAOYSA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid (CID 54220414) is 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid is C=CC(=O)OC(C)COC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is QCEKLCUJJVETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-12(15)20-9(2)8-19-14(18)11-7-5-4-6-10(11)13(16)17/h3,9-11H,1,4-8H2,2H3,(H,16,17).
What are the key properties of 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid?
2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyloxypropoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54220414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).