(2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane

C14H16O3 — CID 11172314

IUPAC(2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane
SMILESCOc1ccc(COCC#CC[C@H]2CO2)cc1
InChIInChI=1S/C14H16O3/c1-15-13-7-5-12(6-8-13)10-16-9-3-2-4-14-11-17-14/h5-8,14H,4,9-11H2,1H3/t14-/m0/s1
InChIKeyHHDULDLPFGVOKZ-AWEZNQCLSA-N
MW232.28 g/mol
LogP2.00
Rot. Bonds5

About (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane

(2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane (PubChem CID 11172314) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane
PubChem CID11172314
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane
SMILESCOc1ccc(COCC#CC[C@H]2CO2)cc1
InChIInChI=1S/C14H16O3/c1-15-13-7-5-12(6-8-13)10-16-9-3-2-4-14-11-17-14/h5-8,14H,4,9-11H2,1H3/t14-/m0/s1
InChIKeyHHDULDLPFGVOKZ-AWEZNQCLSA-N
XLogP2.00
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane with MolForge

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Related Compounds

(3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 11494234
(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane
CID 71606164
(2R)-2-(6-phenylmethoxyhex-2-ynyl)oxirane
CID 11958057
CID 154709124
CID 154709124
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
2-[[4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 86030430
(4-methoxyphenyl)methyl hypobromite
CID 166766888
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one
CID 23242869
5-chloro-4-[(4-methoxyphenyl)methoxymethyl]-2-(oxiran-2-ylmethoxy)benzamide
CID 87609736
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane?
The IUPAC name of (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane (CID 11172314) is (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane.
What is the SMILES notation for (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane?
The canonical SMILES for (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane is COc1ccc(COCC#CC[C@H]2CO2)cc1.
What is the InChIKey of (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane?
The InChIKey is HHDULDLPFGVOKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16O3/c1-15-13-7-5-12(6-8-13)10-16-9-3-2-4-14-11-17-14/h5-8,14H,4,9-11H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane?
(2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane has a molecular weight of 232.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane is sourced from PubChem (CID 11172314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).