3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid

C10H14O5 — CID 54687838

IUPAC3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1=C(O)CCC(C(=O)O)C1
InChIInChI=1S/C10H14O5/c1-2-15-10(14)7-5-6(9(12)13)3-4-8(7)11/h6,11H,2-5H2,1H3,(H,12,13)
InChIKeyFWLOKJZEFVMJRN-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.25
Rot. Bonds3

About 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid

3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid (PubChem CID 54687838) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid
PubChem CID54687838
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1=C(O)CCC(C(=O)O)C1
InChIInChI=1S/C10H14O5/c1-2-15-10(14)7-5-6(9(12)13)3-4-8(7)11/h6,11H,2-5H2,1H3,(H,12,13)
InChIKeyFWLOKJZEFVMJRN-UHFFFAOYSA-N
XLogP1.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-hydroxycyclohex-1-ene-1-carboxylate
CID 54695815
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
CID 102596020
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
8a-Ethyl 2-methyl (4aR,8aS)-3-oxoperhydro-2,8a-naphthalenedicarboxylate
CID 139064977
ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate
CID 54688193
ethyl (6R)-2-hydroxy-6-(2-oxohexyl)cyclohexene-1-carboxylate
CID 54688195
ethyl (6R)-2-hydroxy-6-(4-methyl-2-oxopentyl)cyclohexene-1-carboxylate
CID 54688196
Diethyl cyclohex-3-ene-1,3-dicarboxylate
CID 12237975
5-Ethoxycarbonylcyclohexene-1-carboxylic acid
CID 20287227
Dipropyl cyclohex-3-ene-1,3-dicarboxylate
CID 20287230
5-Propan-2-yloxycarbonylcyclohexene-1-carboxylic acid
CID 20287235
Dipropan-2-yl cyclohex-3-ene-1,3-dicarboxylate
CID 20287239

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid (CID 54687838) is 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid is CCOC(=O)C1=C(O)CCC(C(=O)O)C1.
What is the InChIKey of 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid?
The InChIKey is FWLOKJZEFVMJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-2-15-10(14)7-5-6(9(12)13)3-4-8(7)11/h6,11H,2-5H2,1H3,(H,12,13).
What are the key properties of 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid?
3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 54687838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).