3-cyclohexyl-2-ethoxyprop-2-enoic acid

C11H18O3 — CID 141048831

IUPAC3-cyclohexyl-2-ethoxyprop-2-enoic acid
SMILESCCOC(=CC1CCCCC1)C(=O)O
InChIInChI=1S/C11H18O3/c1-2-14-10(11(12)13)8-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyCREJDOIXGPZVSQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.57
Rot. Bonds4

About 3-cyclohexyl-2-ethoxyprop-2-enoic acid

3-cyclohexyl-2-ethoxyprop-2-enoic acid (PubChem CID 141048831) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-cyclohexyl-2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-ethoxyprop-2-enoic acid
PubChem CID141048831
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-cyclohexyl-2-ethoxyprop-2-enoic acid
SMILESCCOC(=CC1CCCCC1)C(=O)O
InChIInChI=1S/C11H18O3/c1-2-14-10(11(12)13)8-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyCREJDOIXGPZVSQ-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-ethoxyprop-2-enoic acid?
The IUPAC name of 3-cyclohexyl-2-ethoxyprop-2-enoic acid (CID 141048831) is 3-cyclohexyl-2-ethoxyprop-2-enoic acid.
What is the SMILES notation for 3-cyclohexyl-2-ethoxyprop-2-enoic acid?
The canonical SMILES for 3-cyclohexyl-2-ethoxyprop-2-enoic acid is CCOC(=CC1CCCCC1)C(=O)O.
What is the InChIKey of 3-cyclohexyl-2-ethoxyprop-2-enoic acid?
The InChIKey is CREJDOIXGPZVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-14-10(11(12)13)8-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-cyclohexyl-2-ethoxyprop-2-enoic acid?
3-cyclohexyl-2-ethoxyprop-2-enoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 141048831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).