3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione

C17H20O3 — CID 10901734

IUPAC3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCc1c(C(C)(O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C17H20O3/c1-3-4-6-11-13-14(16(19)15(13)18)17(2,20)12-9-7-5-8-10-12/h5,7-10,20H,3-4,6,11H2,1-2H3
InChIKeyZOCZXEXKGCEXSP-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.27
Rot. Bonds6

About 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione

3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione (PubChem CID 10901734) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione
PubChem CID10901734
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCc1c(C(C)(O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C17H20O3/c1-3-4-6-11-13-14(16(19)15(13)18)17(2,20)12-9-7-5-8-10-12/h5,7-10,20H,3-4,6,11H2,1-2H3
InChIKeyZOCZXEXKGCEXSP-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Mls002638215
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CID 41122
2-(Hydroxy-phenylmethyl)cyclopent-2-en-1-one
CID 11030566
4-Hydroxy-3,4-diphenyl-cyclopent-2-enone
CID 227383
2-Hydroxy-1,2-diphenyl-1-propanone
CID 344693
Stk329392
CID 11041240
(E)-6,6,6-trifluoro-5-hydroxy-1,5-diphenylhex-1-en-3-one
CID 5290861
6,6,7,7-Tetrafluoro-5-hydroxy-1,5-diphenyl-1-hepten-3-one
CID 5290862
2,5-Cyclohexadien-1-one, 4-hydroxy-4-phenyl-
CID 179550
3-Decyl-4-hydroxynaphthalene-1,2-dione
CID 233215
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CID 71590596

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione (CID 10901734) is 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione is CCCCCc1c(C(C)(O)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione?
The InChIKey is ZOCZXEXKGCEXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-4-6-11-13-14(16(19)15(13)18)17(2,20)12-9-7-5-8-10-12/h5,7-10,20H,3-4,6,11H2,1-2H3.
What are the key properties of 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione?
3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione has a molecular weight of 272.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-1-phenylethyl)-4-pentylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10901734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).