2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid

C14H22O4 — CID 18714765

IUPAC2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid
SMILESCOC(=O)CCCCCCCC1=C(C)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-10-11(13(10)14(16)17)8-6-4-3-5-7-9-12(15)18-2/h13H,3-9H2,1-2H3,(H,16,17)
InChIKeyACSOUOUCTGCXMA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.92
Rot. Bonds9

About 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid

2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid (PubChem CID 18714765) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid
PubChem CID18714765
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid
SMILESCOC(=O)CCCCCCCC1=C(C)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-10-11(13(10)14(16)17)8-6-4-3-5-7-9-12(15)18-2/h13H,3-9H2,1-2H3,(H,16,17)
InChIKeyACSOUOUCTGCXMA-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid?
The IUPAC name of 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid (CID 18714765) is 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid?
The canonical SMILES for 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid is COC(=O)CCCCCCCC1=C(C)C1C(=O)O.
What is the InChIKey of 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid?
The InChIKey is ACSOUOUCTGCXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-11(13(10)14(16)17)8-6-4-3-5-7-9-12(15)18-2/h13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid?
2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid is sourced from PubChem (CID 18714765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).