3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid

C9H13ClO4 — CID 176896401

IUPAC3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC1(Cl)CCCCC1
InChIInChI=1S/C9H13ClO4/c10-9(4-2-1-3-5-9)14-8(13)6-7(11)12/h1-6H2,(H,11,12)
InChIKeyPXZVMPDRZJCVJI-UHFFFAOYSA-N
MW220.65 g/mol
LogP1.90
Rot. Bonds3

About 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid

3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid (PubChem CID 176896401) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid
PubChem CID176896401
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC1(Cl)CCCCC1
InChIInChI=1S/C9H13ClO4/c10-9(4-2-1-3-5-9)14-8(13)6-7(11)12/h1-6H2,(H,11,12)
InChIKeyPXZVMPDRZJCVJI-UHFFFAOYSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
3-[1-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)cyclopentyl]oxy-3-oxopropanoic acid
CID 147993381
cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
CID 175553635
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
CID 175368500
(1-chlorocyclohexyl)carbamic acid;hydrochloride
CID 70548635
(1-methylcyclohexyl) N-[2-[(1-methylcyclohexyl)oxycarbonylamino]ethyl]carbamate
CID 59584170
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
16-(1-chlorocyclohexyl)hexadecanoic acid
CID 174354712
bis[1-(iodomethyl)cyclohexyl] carbonate
CID 57037310
[1-(chloromethyl)cyclopentyl] hydrogen carbonate
CID 121370298
(1-hydroxycyclohexyl) hydrogen carbonate
CID 69015905
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid?
The IUPAC name of 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid (CID 176896401) is 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid?
The canonical SMILES for 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid is O=C(O)CC(=O)OC1(Cl)CCCCC1.
What is the InChIKey of 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid?
The InChIKey is PXZVMPDRZJCVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4/c10-9(4-2-1-3-5-9)14-8(13)6-7(11)12/h1-6H2,(H,11,12).
What are the key properties of 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid?
3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid has a molecular weight of 220.65 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorocyclohexyl)oxy-3-oxopropanoic acid is sourced from PubChem (CID 176896401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).