prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate

C15H16O4 — CID 54574161

IUPACprop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate
SMILESC#CCOC(=O)c1ccc(OCC2OC2(C)C)cc1
InChIInChI=1S/C15H16O4/c1-4-9-17-14(16)11-5-7-12(8-6-11)18-10-13-15(2,3)19-13/h1,5-8,13H,9-10H2,2-3H3
InChIKeyZZJOEGWALXQTRU-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.03
Rot. Bonds5

About prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate

prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate (PubChem CID 54574161) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate
PubChem CID54574161
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameprop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate
SMILESC#CCOC(=O)c1ccc(OCC2OC2(C)C)cc1
InChIInChI=1S/C15H16O4/c1-4-9-17-14(16)11-5-7-12(8-6-11)18-10-13-15(2,3)19-13/h1,5-8,13H,9-10H2,2-3H3
InChIKeyZZJOEGWALXQTRU-UHFFFAOYSA-N
XLogP2.03
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone
CID 88845639
prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
CID 13176547
prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244985
tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate
CID 102169053
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate
CID 91683305
4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid
CID 54078381
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate
CID 22345537
[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate
CID 100952941
2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495905

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate?
The IUPAC name of prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate (CID 54574161) is prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate.
What is the SMILES notation for prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate?
The canonical SMILES for prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate is C#CCOC(=O)c1ccc(OCC2OC2(C)C)cc1.
What is the InChIKey of prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate?
The InChIKey is ZZJOEGWALXQTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-4-9-17-14(16)11-5-7-12(8-6-11)18-10-13-15(2,3)19-13/h1,5-8,13H,9-10H2,2-3H3.
What are the key properties of prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate?
prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate is sourced from PubChem (CID 54574161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).