1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate

C15H19O2- — CID 163845354

IUPAC1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate
SMILES[O-]C(CC(O)c1ccccc1)C1=CCCCC1
InChIInChI=1S/C15H19O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1,3-4,7-9,14-16H,2,5-6,10-11H2/q-1
InChIKeyOPQWPKRDGXKERP-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.34
Rot. Bonds4

About 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate

1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate (PubChem CID 163845354) has the molecular formula C15H19O2- and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate
PubChem CID163845354
Molecular FormulaC15H19O2-
Molecular Weight231.32 g/mol
Exact Mass231.14
IUPAC Name1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate
SMILES[O-]C(CC(O)c1ccccc1)C1=CCCCC1
InChIInChI=1S/C15H19O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1,3-4,7-9,14-16H,2,5-6,10-11H2/q-1
InChIKeyOPQWPKRDGXKERP-UHFFFAOYSA-N
XLogP2.34
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate?
The IUPAC name of 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate (CID 163845354) is 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate.
What is the SMILES notation for 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate?
The canonical SMILES for 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate is [O-]C(CC(O)c1ccccc1)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate?
The InChIKey is OPQWPKRDGXKERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1,3-4,7-9,14-16H,2,5-6,10-11H2/q-1.
What are the key properties of 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate?
1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate has a molecular weight of 231.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-3-hydroxy-3-phenylpropan-1-olate is sourced from PubChem (CID 163845354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).