4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid

C14H22O3 — CID 67281746

IUPAC4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid
SMILESC=COCC1CCC(CC=C(C)C(=O)O)CC1
InChIInChI=1S/C14H22O3/c1-3-17-10-13-8-6-12(7-9-13)5-4-11(2)14(15)16/h3-4,12-13H,1,5-10H2,2H3,(H,15,16)
InChIKeyVSYPKCSMROIMHF-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.37
Rot. Bonds6

About 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid

4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid (PubChem CID 67281746) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid
PubChem CID67281746
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid
SMILESC=COCC1CCC(CC=C(C)C(=O)O)CC1
InChIInChI=1S/C14H22O3/c1-3-17-10-13-8-6-12(7-9-13)5-4-11(2)14(15)16/h3-4,12-13H,1,5-10H2,2H3,(H,15,16)
InChIKeyVSYPKCSMROIMHF-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.37
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 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid (CID 67281746) is 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid is C=COCC1CCC(CC=C(C)C(=O)O)CC1.
What is the InChIKey of 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid?
The InChIKey is VSYPKCSMROIMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-17-10-13-8-6-12(7-9-13)5-4-11(2)14(15)16/h3-4,12-13H,1,5-10H2,2H3,(H,15,16).
What are the key properties of 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid?
4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid has a molecular weight of 238.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 67281746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).