1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid

C14H20O6 — CID 18690220

IUPAC1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC(C)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C14H20O6/c1-8(2)12(17)20-9(3)14(13(18)19)7-5-4-6-10(14)11(15)16/h9-10H,1,4-7H2,2-3H3,(H,15,16)(H,18,19)
InChIKeyMNPUSDBHJVGHAK-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.84
Rot. Bonds5

About 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid

1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 18690220) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID18690220
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC(C)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C14H20O6/c1-8(2)12(17)20-9(3)14(13(18)19)7-5-4-6-10(14)11(15)16/h9-10H,1,4-7H2,2-3H3,(H,15,16)(H,18,19)
InChIKeyMNPUSDBHJVGHAK-UHFFFAOYSA-N
XLogP1.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid (CID 18690220) is 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid is C=C(C)C(=O)OC(C)C1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is MNPUSDBHJVGHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-8(2)12(17)20-9(3)14(13(18)19)7-5-4-6-10(14)11(15)16/h9-10H,1,4-7H2,2-3H3,(H,15,16)(H,18,19).
What are the key properties of 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid?
1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 18690220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).