2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one

C21H26O3 — CID 10544126

IUPAC2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one
SMILESCC(=O)C1(CC(C)=C2CC(OCc3ccccc3)C2)CCCC1=O
InChIInChI=1S/C21H26O3/c1-15(13-21(16(2)22)10-6-9-20(21)23)18-11-19(12-18)24-14-17-7-4-3-5-8-17/h3-5,7-8,19H,6,9-14H2,1-2H3/b18-15-
InChIKeySUNQUWVHDRNNHR-SDXDJHTJSA-N
MW326.44 g/mol
LogP4.40
Rot. Bonds6

About 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one

2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one (PubChem CID 10544126) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one
PubChem CID10544126
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one
SMILESCC(=O)C1(CC(C)=C2CC(OCc3ccccc3)C2)CCCC1=O
InChIInChI=1S/C21H26O3/c1-15(13-21(16(2)22)10-6-9-20(21)23)18-11-19(12-18)24-14-17-7-4-3-5-8-17/h3-5,7-8,19H,6,9-14H2,1-2H3/b18-15-
InChIKeySUNQUWVHDRNNHR-SDXDJHTJSA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone
CID 100993270
methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate
CID 177369737
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 23631347
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
1-hydroxy-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 149153047

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one?
The IUPAC name of 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one (CID 10544126) is 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one.
What is the SMILES notation for 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one?
The canonical SMILES for 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one is CC(=O)C1(CC(C)=C2CC(OCc3ccccc3)C2)CCCC1=O.
What is the InChIKey of 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one?
The InChIKey is SUNQUWVHDRNNHR-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H26O3/c1-15(13-21(16(2)22)10-6-9-20(21)23)18-11-19(12-18)24-14-17-7-4-3-5-8-17/h3-5,7-8,19H,6,9-14H2,1-2H3/b18-15-.
What are the key properties of 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one?
2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one has a molecular weight of 326.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-[2-(3-phenylmethoxycyclobutylidene)propyl]cyclopentan-1-one is sourced from PubChem (CID 10544126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).