methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate

C17H20O3 — CID 102349340

IUPACmethyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C#CCCOCc2ccccc2)CCC1
InChIInChI=1S/C17H20O3/c1-19-16(18)17(11-7-12-17)10-5-6-13-20-14-15-8-3-2-4-9-15/h2-4,8-9H,6-7,11-14H2,1H3
InChIKeyOGBGAPQFHMWTGF-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.94
Rot. Bonds5

About methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate

methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate (PubChem CID 102349340) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate
PubChem CID102349340
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C#CCCOCc2ccccc2)CCC1
InChIInChI=1S/C17H20O3/c1-19-16(18)17(11-7-12-17)10-5-6-13-20-14-15-8-3-2-4-9-15/h2-4,8-9H,6-7,11-14H2,1H3
InChIKeyOGBGAPQFHMWTGF-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71503765
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methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate
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(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol
CID 11077850
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cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate
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CID 53330416

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate (CID 102349340) is methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate is COC(=O)C1(C#CCCOCc2ccccc2)CCC1.
What is the InChIKey of methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate?
The InChIKey is OGBGAPQFHMWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-19-16(18)17(11-7-12-17)10-5-6-13-20-14-15-8-3-2-4-9-15/h2-4,8-9H,6-7,11-14H2,1H3.
What are the key properties of methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate?
methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 102349340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).