1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid

C9H14O3 — CID 130624072

IUPAC1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid
SMILESCOCC1(C(=O)O)CC=CCC1
InChIInChI=1S/C9H14O3/c1-12-7-9(8(10)11)5-3-2-4-6-9/h2-3H,4-7H2,1H3,(H,10,11)
InChIKeyPSOANQZOUIMUAK-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.44
Rot. Bonds3

About 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid

1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 130624072) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID130624072
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid
SMILESCOCC1(C(=O)O)CC=CCC1
InChIInChI=1S/C9H14O3/c1-12-7-9(8(10)11)5-3-2-4-6-9/h2-3H,4-7H2,1H3,(H,10,11)
InChIKeyPSOANQZOUIMUAK-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid (CID 130624072) is 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid is COCC1(C(=O)O)CC=CCC1.
What is the InChIKey of 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PSOANQZOUIMUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-12-7-9(8(10)11)5-3-2-4-6-9/h2-3H,4-7H2,1H3,(H,10,11).
What are the key properties of 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid?
1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 130624072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).