[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate

C14H14O3 — CID 102032203

IUPAC[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C)C#Cc1ccccc1C=O
InChIInChI=1S/C14H14O3/c1-11(16)17-14(2,3)9-8-12-6-4-5-7-13(12)10-15/h4-7,10H,1-3H3
InChIKeyAJUKPVAEMBNSKR-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.19
Rot. Bonds2

About [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate

[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate (PubChem CID 102032203) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate
PubChem CID102032203
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C)C#Cc1ccccc1C=O
InChIInChI=1S/C14H14O3/c1-11(16)17-14(2,3)9-8-12-6-4-5-7-13(12)10-15/h4-7,10H,1-3H3
InChIKeyAJUKPVAEMBNSKR-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
CID 141398658
(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate
CID 154719080
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate
CID 101374885
4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate
CID 172952429
2-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]benzaldehyde
CID 11100219
[1-[2-(3,3-dimethylbut-1-ynyl)phenyl]-3-trimethylsilylbuta-1,2-dienyl] acetate
CID 10640932
benzoic acid;tert-butyl acetate
CID 143820890
[4-[2-[4-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822
tert-butyl (2-formylphenyl)sulfanylformate
CID 11020953
[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
CID 169051330
2-[2-(furan-2-yl)ethynyl]benzaldehyde
CID 10821708

Frequently Asked Questions

What is the IUPAC name of [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate?
The IUPAC name of [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate (CID 102032203) is [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate.
What is the SMILES notation for [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate?
The canonical SMILES for [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate is CC(=O)OC(C)(C)C#Cc1ccccc1C=O.
What is the InChIKey of [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate?
The InChIKey is AJUKPVAEMBNSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-11(16)17-14(2,3)9-8-12-6-4-5-7-13(12)10-15/h4-7,10H,1-3H3.
What are the key properties of [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate?
[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate has a molecular weight of 230.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate is sourced from PubChem (CID 102032203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).