3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H19IO3 — CID 23338847

IUPAC3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCC(I)OC1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H19IO3/c1-4-5-6-7(12)15-9-8(10(13)14)11(9,2)3/h7-9H,4-6H2,1-3H3,(H,13,14)
InChIKeyCZHDTLFVNNGWHB-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.06
Rot. Bonds6

About 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 23338847) has the molecular formula C11H19IO3 and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID23338847
Molecular FormulaC11H19IO3
Molecular Weight326.17 g/mol
Exact Mass326.04
IUPAC Name3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCC(I)OC1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H19IO3/c1-4-5-6-7(12)15-9-8(10(13)14)11(9,2)3/h7-9H,4-6H2,1-3H3,(H,13,14)
InChIKeyCZHDTLFVNNGWHB-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836957
bis(1-iodoheptadecyl) carbonate
CID 165175402
1-iodopentoxysilane
CID 173081223
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
1-iododecyl acetate
CID 155063034
trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88738359
trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 15559668
3-[(Z)-2-cyano-4-ethyloct-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71075217
1-iodo-1-(1-iodohexoxy)hexane
CID 87803004
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-hydroxyhexyl hydrogen carbonate
CID 87255598

Frequently Asked Questions

What is the IUPAC name of 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 23338847) is 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid is CCCCC(I)OC1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CZHDTLFVNNGWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IO3/c1-4-5-6-7(12)15-9-8(10(13)14)11(9,2)3/h7-9H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 326.17 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 23338847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).