2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid

C13H22O4 — CID 103973885

IUPAC2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)C1CCCCCC1
InChIInChI=1S/C13H22O4/c1-3-17-12(16)13(2,11(14)15)10-8-6-4-5-7-9-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyLISOGNPMIKSKSC-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.61
Rot. Bonds4

About 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid

2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid (PubChem CID 103973885) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
PubChem CID103973885
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)C1CCCCCC1
InChIInChI=1S/C13H22O4/c1-3-17-12(16)13(2,11(14)15)10-8-6-4-5-7-9-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyLISOGNPMIKSKSC-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973459
ethyl 2-cyclohexyl-2-ethoxypropanoate
CID 141274224
diethyl 2-cyclohexyl-2-methoxypropanedioate
CID 67553135
diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
CID 101236747
ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
CID 12060177
2-cyclohexyl-2,2-difluoroacetamide;ethyl 2-cyclohexyl-2,2-difluoroacetate
CID 158104512
ethyl 2-cyclohexyl-2-(prop-2-ynylamino)propanoate
CID 63323924
ethyl 2-cyclohexyl-2-(ethoxymethyl)butanoate
CID 139783133
ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
CID 101417381
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid (CID 103973885) is 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(C(=O)O)C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is LISOGNPMIKSKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-17-12(16)13(2,11(14)15)10-8-6-4-5-7-9-10/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid?
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 103973885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).