2-ethoxycyclohexane-1-carboxylate

C9H15O3- — CID 23297187

IUPAC2-ethoxycyclohexane-1-carboxylate
SMILESCCOC1CCCCC1C(=O)[O-]
InChIInChI=1S/C9H16O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyFBTBNYXJFDBRAG-UHFFFAOYSA-M
MW171.22 g/mol
LogP0.33
Rot. Bonds3

About 2-ethoxycyclohexane-1-carboxylate

2-ethoxycyclohexane-1-carboxylate (PubChem CID 23297187) has the molecular formula C9H15O3- and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-ethoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-ethoxycyclohexane-1-carboxylate
PubChem CID23297187
Molecular FormulaC9H15O3-
Molecular Weight171.22 g/mol
Exact Mass171.10
IUPAC Name2-ethoxycyclohexane-1-carboxylate
SMILESCCOC1CCCCC1C(=O)[O-]
InChIInChI=1S/C9H16O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyFBTBNYXJFDBRAG-UHFFFAOYSA-M
XLogP0.33
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

potassium;2-ethoxycyclopentane-1-carboxylic acid;methanethiolate
CID 162751269
trans-(1R,2R)-1,2-diethoxycyclohexane
CID 13170081
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
cadmium(2+);bis(2-methylcyclohexane-1-carboxylate)
CID 22603924
2-ethoxycyclooctan-1-ol
CID 18953000
aluminum;cyclohexane-1,2-dicarboxylate;hydroxide
CID 90236478
2-azaniumylcyclohexane-1-carboxylate
CID 53400661
cis-(1S,2R)-2-azaniumylcyclohexane-1-carboxylate
CID 7128324
trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
CID 101255181
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
cis-(1S,2R)-2-hydroxycyclohexane-1-carboxylate
CID 41097361
cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane
CID 100979947

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycyclohexane-1-carboxylate?
The IUPAC name of 2-ethoxycyclohexane-1-carboxylate (CID 23297187) is 2-ethoxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-ethoxycyclohexane-1-carboxylate?
The canonical SMILES for 2-ethoxycyclohexane-1-carboxylate is CCOC1CCCCC1C(=O)[O-].
What is the InChIKey of 2-ethoxycyclohexane-1-carboxylate?
The InChIKey is FBTBNYXJFDBRAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-ethoxycyclohexane-1-carboxylate?
2-ethoxycyclohexane-1-carboxylate has a molecular weight of 171.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 23297187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).