4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid

C11H18O4 — CID 148684266

IUPAC4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)OC)CCC(C(=O)O)CC1
InChIInChI=1S/C11H18O4/c1-3-11(10(14)15-2)6-4-8(5-7-11)9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyNSFKICNPPHBKBC-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.83
Rot. Bonds3

About 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid

4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 148684266) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID148684266
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)OC)CCC(C(=O)O)CC1
InChIInChI=1S/C11H18O4/c1-3-11(10(14)15-2)6-4-8(5-7-11)9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyNSFKICNPPHBKBC-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid (CID 148684266) is 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid is CCC1(C(=O)OC)CCC(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is NSFKICNPPHBKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-11(10(14)15-2)6-4-8(5-7-11)9(12)13/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid?
4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 148684266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).