2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid

C12H18O4 — CID 21426908

IUPAC2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CCOC(=O)C1(C)CCCCC1C(=O)O
InChIInChI=1S/C12H18O4/c1-3-8-16-11(15)12(2)7-5-4-6-9(12)10(13)14/h3,9H,1,4-8H2,2H3,(H,13,14)
InChIKeyXTOVKBZUQCZOCL-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds4

About 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid

2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 21426908) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID21426908
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CCOC(=O)C1(C)CCCCC1C(=O)O
InChIInChI=1S/C12H18O4/c1-3-8-16-11(15)12(2)7-5-4-6-9(12)10(13)14/h3,9H,1,4-8H2,2H3,(H,13,14)
InChIKeyXTOVKBZUQCZOCL-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid (CID 21426908) is 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid is C=CCOC(=O)C1(C)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is XTOVKBZUQCZOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-8-16-11(15)12(2)7-5-4-6-9(12)10(13)14/h3,9H,1,4-8H2,2H3,(H,13,14).
What are the key properties of 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid?
2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 21426908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).