4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid

C12H18O4 — CID 70236803

IUPAC4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid
SMILESCCCOC(=O)C1=C(C(=O)O)CCC(C)C1
InChIInChI=1S/C12H18O4/c1-3-6-16-12(15)10-7-8(2)4-5-9(10)11(13)14/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyYCWPHPRXMUGDLR-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.14
Rot. Bonds4

About 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid

4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid (PubChem CID 70236803) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid
PubChem CID70236803
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid
SMILESCCCOC(=O)C1=C(C(=O)O)CCC(C)C1
InChIInChI=1S/C12H18O4/c1-3-6-16-12(15)10-7-8(2)4-5-9(10)11(13)14/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyYCWPHPRXMUGDLR-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid?
The IUPAC name of 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid (CID 70236803) is 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid is CCCOC(=O)C1=C(C(=O)O)CCC(C)C1.
What is the InChIKey of 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid?
The InChIKey is YCWPHPRXMUGDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-6-16-12(15)10-7-8(2)4-5-9(10)11(13)14/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid?
4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 70236803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).