[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene

C13H16O2 — CID 102142302

IUPAC[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene
SMILESC#C[C@H](Cc1ccccc1)C(OC)OC
InChIInChI=1S/C13H16O2/c1-4-12(13(14-2)15-3)10-11-8-6-5-7-9-11/h1,5-9,12-13H,10H2,2-3H3/t12-/m1/s1
InChIKeySVEVQGVHUXCSMC-GFCCVEGCSA-N
MW204.27 g/mol
LogP2.10
Rot. Bonds5

About [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene

[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene (PubChem CID 102142302) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene.

Molecular Properties

Compound Name[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene
PubChem CID102142302
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene
SMILESC#C[C@H](Cc1ccccc1)C(OC)OC
InChIInChI=1S/C13H16O2/c1-4-12(13(14-2)15-3)10-11-8-6-5-7-9-11/h1,5-9,12-13H,10H2,2-3H3/t12-/m1/s1
InChIKeySVEVQGVHUXCSMC-GFCCVEGCSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2-fluoro-1-methoxybut-3-ynoxy)methylbenzene
CID 135158701
methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
CID 102510278
(1R)-1-methoxy-2-phenylethanolate
CID 138975642
1-phenylbut-3-yn-2-yl hypochlorite
CID 135318909
2-ethylperoxybut-3-ynylbenzene
CID 135319292
[(2S,3S)-3-methoxy-2-methylbutyl]benzene
CID 166437023
(2R)-2-methoxy-3-phenylpropan-1-ol
CID 12696531
1-phenylpent-4-yne-2,3-diol
CID 54350652
(1-methoxy-2-phenylethyl)-trimethylstannane
CID 121014115
(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal
CID 102299118
[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene
CID 10821998
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene?
The IUPAC name of [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene (CID 102142302) is [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene.
What is the SMILES notation for [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene?
The canonical SMILES for [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene is C#C[C@H](Cc1ccccc1)C(OC)OC.
What is the InChIKey of [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene?
The InChIKey is SVEVQGVHUXCSMC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-12(13(14-2)15-3)10-11-8-6-5-7-9-11/h1,5-9,12-13H,10H2,2-3H3/t12-/m1/s1.
What are the key properties of [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene?
[(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene has a molecular weight of 204.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dimethoxymethyl)but-3-ynyl]benzene is sourced from PubChem (CID 102142302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).