4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid

C18H30O4 — CID 150716679

IUPAC4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid
SMILESCCC(C)COC(=O)C1=C(C(=O)O)C(C)(C)C(C)C(CC)C1
InChIInChI=1S/C18H30O4/c1-7-11(3)10-22-17(21)14-9-13(8-2)12(4)18(5,6)15(14)16(19)20/h11-13H,7-10H2,1-6H3,(H,19,20)
InChIKeyJPADDFCFUZHBKA-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.05
Rot. Bonds6

About 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid

4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid (PubChem CID 150716679) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid
PubChem CID150716679
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid
SMILESCCC(C)COC(=O)C1=C(C(=O)O)C(C)(C)C(C)C(CC)C1
InChIInChI=1S/C18H30O4/c1-7-11(3)10-22-17(21)14-9-13(8-2)12(4)18(5,6)15(14)16(19)20/h11-13H,7-10H2,1-6H3,(H,19,20)
InChIKeyJPADDFCFUZHBKA-UHFFFAOYSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid (CID 150716679) is 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid is CCC(C)COC(=O)C1=C(C(=O)O)C(C)(C)C(C)C(CC)C1.
What is the InChIKey of 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid?
The InChIKey is JPADDFCFUZHBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-11(3)10-22-17(21)14-9-13(8-2)12(4)18(5,6)15(14)16(19)20/h11-13H,7-10H2,1-6H3,(H,19,20).
What are the key properties of 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid?
4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 150716679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).