3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one

C18H24O2 — CID 12838003

IUPAC3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one
SMILESCCCCC1CCC(=O)C1C(O)/C=C/c1ccccc1
InChIInChI=1S/C18H24O2/c1-2-3-9-15-11-13-17(20)18(15)16(19)12-10-14-7-5-4-6-8-14/h4-8,10,12,15-16,18-19H,2-3,9,11,13H2,1H3/b12-10+
InChIKeyODPSGUINFUZPBC-ZRDIBKRKSA-N
MW272.39 g/mol
LogP3.85
Rot. Bonds6

About 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one

3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one (PubChem CID 12838003) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one
PubChem CID12838003
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one
SMILESCCCCC1CCC(=O)C1C(O)/C=C/c1ccccc1
InChIInChI=1S/C18H24O2/c1-2-3-9-15-11-13-17(20)18(15)16(19)12-10-14-7-5-4-6-8-14/h4-8,10,12,15-16,18-19H,2-3,9,11,13H2,1H3/b12-10+
InChIKeyODPSGUINFUZPBC-ZRDIBKRKSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one?
The IUPAC name of 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one (CID 12838003) is 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one.
What is the SMILES notation for 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one?
The canonical SMILES for 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one is CCCCC1CCC(=O)C1C(O)/C=C/c1ccccc1.
What is the InChIKey of 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one?
The InChIKey is ODPSGUINFUZPBC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-3-9-15-11-13-17(20)18(15)16(19)12-10-14-7-5-4-6-8-14/h4-8,10,12,15-16,18-19H,2-3,9,11,13H2,1H3/b12-10+.
What are the key properties of 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one?
3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one has a molecular weight of 272.39 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 12838003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).