ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid

C18H30O3 — CID 91530692

IUPACethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid
SMILESCC.CC.CC.O=C(O)C1CCC(=O)C1c1ccccc1
InChIInChI=1S/C12H12O3.3C2H6/c13-10-7-6-9(12(14)15)11(10)8-4-2-1-3-5-8;3*1-2/h1-5,9,11H,6-7H2,(H,14,15);3*1-2H3
InChIKeyDLQOYBOGFBFODT-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.91
Rot. Bonds2

About ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid

ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid (PubChem CID 91530692) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nameethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid
PubChem CID91530692
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Nameethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid
SMILESCC.CC.CC.O=C(O)C1CCC(=O)C1c1ccccc1
InChIInChI=1S/C12H12O3.3C2H6/c13-10-7-6-9(12(14)15)11(10)8-4-2-1-3-5-8;3*1-2/h1-5,9,11H,6-7H2,(H,14,15);3*1-2H3
InChIKeyDLQOYBOGFBFODT-UHFFFAOYSA-N
XLogP4.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid (CID 91530692) is ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid is CC.CC.CC.O=C(O)C1CCC(=O)C1c1ccccc1.
What is the InChIKey of ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid?
The InChIKey is DLQOYBOGFBFODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3.3C2H6/c13-10-7-6-9(12(14)15)11(10)8-4-2-1-3-5-8;3*1-2/h1-5,9,11H,6-7H2,(H,14,15);3*1-2H3.
What are the key properties of ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid?
ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid has a molecular weight of 294.44 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-oxo-2-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 91530692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).