5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one

C17H28O2 — CID 70405925

IUPAC5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one
SMILESCCCCCC/C=C/C1C=CC(=O)C1C(O)CCC
InChIInChI=1S/C17H28O2/c1-3-5-6-7-8-9-11-14-12-13-16(19)17(14)15(18)10-4-2/h9,11-15,17-18H,3-8,10H2,1-2H3/b11-9+
InChIKeyJIRJBIVRXSKVKL-PKNBQFBNSA-N
MW264.41 g/mol
LogP4.05
Rot. Bonds9

About 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one

5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one (PubChem CID 70405925) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one
PubChem CID70405925
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one
SMILESCCCCCC/C=C/C1C=CC(=O)C1C(O)CCC
InChIInChI=1S/C17H28O2/c1-3-5-6-7-8-9-11-14-12-13-16(19)17(14)15(18)10-4-2/h9,11-15,17-18H,3-8,10H2,1-2H3/b11-9+
InChIKeyJIRJBIVRXSKVKL-PKNBQFBNSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
CID 70600401
7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70405941
2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid
CID 57271561
(4S,5R)-4-[(E)-4-hydroxydec-1-enyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596510
(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one
CID 101053591
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
CID 131840041
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(1S,2S)-2-[(E)-dec-1-enyl]-1,2-dihydronaphthalen-1-ol
CID 11231456
(4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one
CID 134951927
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one?
The IUPAC name of 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one (CID 70405925) is 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one?
The canonical SMILES for 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one is CCCCCC/C=C/C1C=CC(=O)C1C(O)CCC.
What is the InChIKey of 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one?
The InChIKey is JIRJBIVRXSKVKL-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-5-6-7-8-9-11-14-12-13-16(19)17(14)15(18)10-4-2/h9,11-15,17-18H,3-8,10H2,1-2H3/b11-9+.
What are the key properties of 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one?
5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 70405925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).