2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid

C13H22O4 — CID 19964200

IUPAC2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid
SMILESCCOC(=O)C1CCCCC1(CC)CC(=O)O
InChIInChI=1S/C13H22O4/c1-3-13(9-11(14)15)8-6-5-7-10(13)12(16)17-4-2/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyYDHIBNYOFXZBFI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.61
Rot. Bonds5

About 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid

2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid (PubChem CID 19964200) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid
PubChem CID19964200
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid
SMILESCCOC(=O)C1CCCCC1(CC)CC(=O)O
InChIInChI=1S/C13H22O4/c1-3-13(9-11(14)15)8-6-5-7-10(13)12(16)17-4-2/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyYDHIBNYOFXZBFI-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid?
The IUPAC name of 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid (CID 19964200) is 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid.
What is the SMILES notation for 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid?
The canonical SMILES for 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid is CCOC(=O)C1CCCCC1(CC)CC(=O)O.
What is the InChIKey of 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid?
The InChIKey is YDHIBNYOFXZBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-13(9-11(14)15)8-6-5-7-10(13)12(16)17-4-2/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid?
2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid has a molecular weight of 242.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid is sourced from PubChem (CID 19964200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).