(1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol

C12H14O3 — CID 10655873

IUPAC(1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol
SMILESC#C[C@H](OCOC)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-3-11(15-9-14-2)12(13)10-7-5-4-6-8-10/h1,4-8,11-13H,9H2,2H3/t11-,12-/m0/s1
InChIKeyVLJNQIUZFZDCSZ-RYUDHWBXSA-N
MW206.24 g/mol
LogP1.34
Rot. Bonds5

About (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol

(1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol (PubChem CID 10655873) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol
PubChem CID10655873
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol
SMILESC#C[C@H](OCOC)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-3-11(15-9-14-2)12(13)10-7-5-4-6-8-10/h1,4-8,11-13H,9H2,2H3/t11-,12-/m0/s1
InChIKeyVLJNQIUZFZDCSZ-RYUDHWBXSA-N
XLogP1.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-1,2-ethanediol
CID 7149
alpha-Ethynylbenzenemethanol
CID 20155
(1R)-(-)-1-Phenylethane-1,2-diol
CID 2724621
Benzenemethanol, alpha-(ethoxymethyl)-
CID 90768
1,2-Propanediol, 1-phenyl-
CID 15825
1,3-Dioxolane-4-methanol, 2-methyl-2-phenyl-
CID 20371
2-Methyl-1-phenyl-3-butyne-1,2-diol
CID 16252
Benzeneethanol, beta-methoxy-
CID 102910
Styrene glycol, (+)-
CID 643312
1-(4-Fluorophenyl)nona-2,4-diyne-1,6-diol
CID 142726641
(1R)-1-phenylprop-2-yn-1-ol
CID 6993954
(R)-(-)-2-Methoxy-2-phenylethanol
CID 6950345

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol?
The IUPAC name of (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol (CID 10655873) is (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol.
What is the SMILES notation for (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol?
The canonical SMILES for (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol is C#C[C@H](OCOC)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol?
The InChIKey is VLJNQIUZFZDCSZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-11(15-9-14-2)12(13)10-7-5-4-6-8-10/h1,4-8,11-13H,9H2,2H3/t11-,12-/m0/s1.
What are the key properties of (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol?
(1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol has a molecular weight of 206.24 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol is sourced from PubChem (CID 10655873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).