1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone

C12H14O2 — CID 132601125

IUPAC1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone
SMILESC=C[C@@H](CO)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H14O2/c1-3-10(8-13)12-6-4-11(5-7-12)9(2)14/h3-7,10,13H,1,8H2,2H3/t10-/m0/s1
InChIKeyGKNMDKACGKRWJG-JTQLQIEISA-N
MW190.24 g/mol
LogP2.15
Rot. Bonds4

About 1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone

1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone (PubChem CID 132601125) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone
PubChem CID132601125
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone
SMILESC=C[C@@H](CO)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H14O2/c1-3-10(8-13)12-6-4-11(5-7-12)9(2)14/h3-7,10,13H,1,8H2,2H3/t10-/m0/s1
InChIKeyGKNMDKACGKRWJG-JTQLQIEISA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.15
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-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone (CID 132601125) is 1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone is C=C[C@@H](CO)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone?
The InChIKey is GKNMDKACGKRWJG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O2/c1-3-10(8-13)12-6-4-11(5-7-12)9(2)14/h3-7,10,13H,1,8H2,2H3/t10-/m0/s1.
What are the key properties of 1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone?
1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone has a molecular weight of 190.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-hydroxybut-3-en-2-yl]phenyl]ethanone is sourced from PubChem (CID 132601125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).