(2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol

C12H14O3 — CID 129373248

IUPAC(2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol
SMILESCOc1cc(C#C[C@H](C)O)cc(OC)c1
InChIInChI=1S/C12H14O3/c1-9(13)4-5-10-6-11(14-2)8-12(7-10)15-3/h6-9,13H,1-3H3/t9-/m0/s1
InChIKeyXBWOMCMIGQEPSO-VIFPVBQESA-N
MW206.24 g/mol
LogP1.44
Rot. Bonds2

About (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol

(2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol (PubChem CID 129373248) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol
PubChem CID129373248
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol
SMILESCOc1cc(C#C[C@H](C)O)cc(OC)c1
InChIInChI=1S/C12H14O3/c1-9(13)4-5-10-6-11(14-2)8-12(7-10)15-3/h6-9,13H,1-3H3/t9-/m0/s1
InChIKeyXBWOMCMIGQEPSO-VIFPVBQESA-N
XLogP1.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol?
The IUPAC name of (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol (CID 129373248) is (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol.
What is the SMILES notation for (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol?
The canonical SMILES for (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol is COc1cc(C#C[C@H](C)O)cc(OC)c1.
What is the InChIKey of (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol?
The InChIKey is XBWOMCMIGQEPSO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)4-5-10-6-11(14-2)8-12(7-10)15-3/h6-9,13H,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol?
(2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol has a molecular weight of 206.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol is sourced from PubChem (CID 129373248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).