2-ethoxycarbonylcyclohexen-1-olate

C9H13O3- — CID 100929678

IUPAC2-ethoxycarbonylcyclohexen-1-olate
SMILESCCOC(=O)C1=C([O-])CCCC1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h10H,2-6H2,1H3/p-1
InChIKeyIOONAHVIIBQUSV-UHFFFAOYSA-M
MW169.20 g/mol
LogP0.74
Rot. Bonds2

About 2-ethoxycarbonylcyclohexen-1-olate

2-ethoxycarbonylcyclohexen-1-olate (PubChem CID 100929678) has the molecular formula C9H13O3- and a molecular weight of 169.20 g/mol. Its IUPAC name is 2-ethoxycarbonylcyclohexen-1-olate.

Molecular Properties

Compound Name2-ethoxycarbonylcyclohexen-1-olate
PubChem CID100929678
Molecular FormulaC9H13O3-
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name2-ethoxycarbonylcyclohexen-1-olate
SMILESCCOC(=O)C1=C([O-])CCCC1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h10H,2-6H2,1H3/p-1
InChIKeyIOONAHVIIBQUSV-UHFFFAOYSA-M
XLogP0.74
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
2-Hexyl-3-methylmaleic anhydride
CID 11127184
Methyl cyclohex-1-ene-1-carboxylate
CID 87647
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
Pseudopyronine A
CID 54715089
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
3-Methyl-4-pentylfuran-2,5-dione
CID 76319690
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
4-Hydroxy-3-octyl-2(5H)-furanone
CID 54692150
1-Cyclohexene-1-carboxylic acid, ethyl ester
CID 74173

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonylcyclohexen-1-olate?
The IUPAC name of 2-ethoxycarbonylcyclohexen-1-olate (CID 100929678) is 2-ethoxycarbonylcyclohexen-1-olate.
What is the SMILES notation for 2-ethoxycarbonylcyclohexen-1-olate?
The canonical SMILES for 2-ethoxycarbonylcyclohexen-1-olate is CCOC(=O)C1=C([O-])CCCC1.
What is the InChIKey of 2-ethoxycarbonylcyclohexen-1-olate?
The InChIKey is IOONAHVIIBQUSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h10H,2-6H2,1H3/p-1.
What are the key properties of 2-ethoxycarbonylcyclohexen-1-olate?
2-ethoxycarbonylcyclohexen-1-olate has a molecular weight of 169.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonylcyclohexen-1-olate is sourced from PubChem (CID 100929678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).