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

C11H18O4 — CID 174743906

IUPAC3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)OCCCC1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H18O4/c1-7(12)15-6-4-5-8-9(10(13)14)11(8,2)3/h8-9H,4-6H2,1-3H3,(H,13,14)
InChIKeyKDAAMCFZQSZKBB-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.69
Rot. Bonds5

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

3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 174743906) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID174743906
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)OCCCC1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H18O4/c1-7(12)15-6-4-5-8-9(10(13)14)11(8,2)3/h8-9H,4-6H2,1-3H3,(H,13,14)
InChIKeyKDAAMCFZQSZKBB-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 15559668
cis-(1S,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67120920
acetic acid;butyl acetate
CID 158450873
11-acetyloxyundecyl acetate
CID 87784419
2,2-dimethyl-3-(propoxymethyl)cyclopropane-1-carboxylic acid
CID 13457411
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945
acetic acid;butyl acetate;ethanol
CID 158061279
acetic acid;octyl acetate
CID 87556300
(1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 102398053
3-(ethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13457409

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 174743906) is 3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC(=O)OCCCC1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is KDAAMCFZQSZKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(12)15-6-4-5-8-9(10(13)14)11(8,2)3/h8-9H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 174743906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).