but-2-ynyl 3-methoxybenzoate

C12H12O3 — CID 166823882

IUPACbut-2-ynyl 3-methoxybenzoate
SMILESCC#CCOC(=O)c1cccc(OC)c1
InChIInChI=1S/C12H12O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,8H2,1-2H3
InChIKeyPDUHOJVVLZAVTL-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.88
Rot. Bonds3

About but-2-ynyl 3-methoxybenzoate

but-2-ynyl 3-methoxybenzoate (PubChem CID 166823882) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is but-2-ynyl 3-methoxybenzoate.

Molecular Properties

Compound Namebut-2-ynyl 3-methoxybenzoate
PubChem CID166823882
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namebut-2-ynyl 3-methoxybenzoate
SMILESCC#CCOC(=O)c1cccc(OC)c1
InChIInChI=1S/C12H12O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,8H2,1-2H3
InChIKeyPDUHOJVVLZAVTL-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-2-ynyl 3-bromobenzoate
CID 71391347
methane;pentyl 3-methoxybenzoate
CID 175424879
3-methoxybutyl 3-methoxybenzoate
CID 71869294
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 2097878
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 3-methoxybenzoate?
The IUPAC name of but-2-ynyl 3-methoxybenzoate (CID 166823882) is but-2-ynyl 3-methoxybenzoate.
What is the SMILES notation for but-2-ynyl 3-methoxybenzoate?
The canonical SMILES for but-2-ynyl 3-methoxybenzoate is CC#CCOC(=O)c1cccc(OC)c1.
What is the InChIKey of but-2-ynyl 3-methoxybenzoate?
The InChIKey is PDUHOJVVLZAVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,8H2,1-2H3.
What are the key properties of but-2-ynyl 3-methoxybenzoate?
but-2-ynyl 3-methoxybenzoate has a molecular weight of 204.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 3-methoxybenzoate is sourced from PubChem (CID 166823882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).