cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid

C15H16O3 — CID 134981334

IUPACcis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid
SMILESC=C1C[C@H](C(C)=O)[C@@H](c2ccccc2)C1C(=O)O
InChIInChI=1S/C15H16O3/c1-9-8-12(10(2)16)14(13(9)15(17)18)11-6-4-3-5-7-11/h3-7,12-14H,1,8H2,2H3,(H,17,18)/t12-,13?,14-/m1/s1
InChIKeyVZQIEYNQGOYWBP-WYAMFQBQSA-N
MW244.29 g/mol
LogP2.64
Rot. Bonds3

About cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid

cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid (PubChem CID 134981334) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid
PubChem CID134981334
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Namecis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid
SMILESC=C1C[C@H](C(C)=O)[C@@H](c2ccccc2)C1C(=O)O
InChIInChI=1S/C15H16O3/c1-9-8-12(10(2)16)14(13(9)15(17)18)11-6-4-3-5-7-11/h3-7,12-14H,1,8H2,2H3,(H,17,18)/t12-,13?,14-/m1/s1
InChIKeyVZQIEYNQGOYWBP-WYAMFQBQSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Butibufen
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CID 10443535

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid (CID 134981334) is cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid is C=C1C[C@H](C(C)=O)[C@@H](c2ccccc2)C1C(=O)O.
What is the InChIKey of cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid?
The InChIKey is VZQIEYNQGOYWBP-WYAMFQBQSA-N. The full InChI is InChI=1S/C15H16O3/c1-9-8-12(10(2)16)14(13(9)15(17)18)11-6-4-3-5-7-11/h3-7,12-14H,1,8H2,2H3,(H,17,18)/t12-,13?,14-/m1/s1.
What are the key properties of cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid?
cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 134981334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).