2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one

C18H24O2 — CID 118474303

IUPAC2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one
SMILESCC(C)C(=O)[C@@H](C)c1ccc(CC2CCCC2=O)cc1
InChIInChI=1S/C18H24O2/c1-12(2)18(20)13(3)15-9-7-14(8-10-15)11-16-5-4-6-17(16)19/h7-10,12-13,16H,4-6,11H2,1-3H3/t13-,16?/m0/s1
InChIKeyXALHECVNLGCQEC-KNVGNIICSA-N
MW272.39 g/mol
LogP3.93
Rot. Bonds5

About 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one

2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one (PubChem CID 118474303) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one
PubChem CID118474303
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one
SMILESCC(C)C(=O)[C@@H](C)c1ccc(CC2CCCC2=O)cc1
InChIInChI=1S/C18H24O2/c1-12(2)18(20)13(3)15-9-7-14(8-10-15)11-16-5-4-6-17(16)19/h7-10,12-13,16H,4-6,11H2,1-3H3/t13-,16?/m0/s1
InChIKeyXALHECVNLGCQEC-KNVGNIICSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one?
The IUPAC name of 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one (CID 118474303) is 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one.
What is the SMILES notation for 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one?
The canonical SMILES for 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one is CC(C)C(=O)[C@@H](C)c1ccc(CC2CCCC2=O)cc1.
What is the InChIKey of 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one?
The InChIKey is XALHECVNLGCQEC-KNVGNIICSA-N. The full InChI is InChI=1S/C18H24O2/c1-12(2)18(20)13(3)15-9-7-14(8-10-15)11-16-5-4-6-17(16)19/h7-10,12-13,16H,4-6,11H2,1-3H3/t13-,16?/m0/s1.
What are the key properties of 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one?
2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one has a molecular weight of 272.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one is sourced from PubChem (CID 118474303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).