(1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol

C13H22O3 — CID 5470159

IUPAC(1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol
SMILESCC(C)(C)OC/C=C(/CO)[C@@H]1C=C[C@H](O)C1
InChIInChI=1S/C13H22O3/c1-13(2,3)16-7-6-11(9-14)10-4-5-12(15)8-10/h4-6,10,12,14-15H,7-9H2,1-3H3/b11-6-/t10-,12+/m1/s1
InChIKeyZYBGEEADCYHNBJ-KGYXVEPJSA-N
MW226.32 g/mol
LogP1.66
Rot. Bonds4

About (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol

(1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol (PubChem CID 5470159) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol
PubChem CID5470159
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol
SMILESCC(C)(C)OC/C=C(/CO)[C@@H]1C=C[C@H](O)C1
InChIInChI=1S/C13H22O3/c1-13(2,3)16-7-6-11(9-14)10-4-5-12(15)8-10/h4-6,10,12,14-15H,7-9H2,1-3H3/b11-6-/t10-,12+/m1/s1
InChIKeyZYBGEEADCYHNBJ-KGYXVEPJSA-N
XLogP1.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol?
The IUPAC name of (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol (CID 5470159) is (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol.
What is the SMILES notation for (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol?
The canonical SMILES for (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol is CC(C)(C)OC/C=C(/CO)[C@@H]1C=C[C@H](O)C1.
What is the InChIKey of (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol?
The InChIKey is ZYBGEEADCYHNBJ-KGYXVEPJSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(2,3)16-7-6-11(9-14)10-4-5-12(15)8-10/h4-6,10,12,14-15H,7-9H2,1-3H3/b11-6-/t10-,12+/m1/s1.
What are the key properties of (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol?
(1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol has a molecular weight of 226.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-[(E)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]but-2-en-2-yl]cyclopent-2-en-1-ol is sourced from PubChem (CID 5470159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).