3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

C14H20O6 — CID 58454437

IUPAC3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C14H20O6/c1-9(2)13(17)19-6-7-20-14(18)11-5-3-4-10(8-11)12(15)16/h10-11H,1,3-8H2,2H3,(H,15,16)
InChIKeyRRDLQEMXLQNPOX-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.54
Rot. Bonds6

About 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 58454437) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID58454437
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C14H20O6/c1-9(2)13(17)19-6-7-20-14(18)11-5-3-4-10(8-11)12(15)16/h10-11H,1,3-8H2,2H3,(H,15,16)
InChIKeyRRDLQEMXLQNPOX-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 58454437) is 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCOC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is RRDLQEMXLQNPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-9(2)13(17)19-6-7-20-14(18)11-5-3-4-10(8-11)12(15)16/h10-11H,1,3-8H2,2H3,(H,15,16).
What are the key properties of 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]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 3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58454437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).