phenoxycarbonyl 2-methylbut-2-enoate

C12H12O4 — CID 175490227

IUPACphenoxycarbonyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(=O)Oc1ccccc1
InChIInChI=1S/C12H12O4/c1-3-9(2)11(13)16-12(14)15-10-7-5-4-6-8-10/h3-8H,1-2H3
InChIKeyNAMNRMOEGMXVIT-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.69
Rot. Bonds2

About phenoxycarbonyl 2-methylbut-2-enoate

phenoxycarbonyl 2-methylbut-2-enoate (PubChem CID 175490227) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is phenoxycarbonyl 2-methylbut-2-enoate.

Molecular Properties

Compound Namephenoxycarbonyl 2-methylbut-2-enoate
PubChem CID175490227
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namephenoxycarbonyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(=O)Oc1ccccc1
InChIInChI=1S/C12H12O4/c1-3-9(2)11(13)16-12(14)15-10-7-5-4-6-8-10/h3-8H,1-2H3
InChIKeyNAMNRMOEGMXVIT-UHFFFAOYSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(E)-but-2-en-2-yl] phenyl carbonate
CID 121217638
phenylmethoxycarbonyl 2-methylbut-2-enoate
CID 174154579
diphenyl carbonate;phenyl acetate
CID 90936233
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
diphenyl carbonate;ethane;molecular iodine
CID 159087497
azane;carbamoyl phenyl carbonate
CID 175328775
diphenyl oxalate;ethane
CID 162013592
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
buta-1,3-diene;diphenyl carbonate
CID 87173366
ethane;methyl phenyl carbonate
CID 91113838

Frequently Asked Questions

What is the IUPAC name of phenoxycarbonyl 2-methylbut-2-enoate?
The IUPAC name of phenoxycarbonyl 2-methylbut-2-enoate (CID 175490227) is phenoxycarbonyl 2-methylbut-2-enoate.
What is the SMILES notation for phenoxycarbonyl 2-methylbut-2-enoate?
The canonical SMILES for phenoxycarbonyl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(=O)Oc1ccccc1.
What is the InChIKey of phenoxycarbonyl 2-methylbut-2-enoate?
The InChIKey is NAMNRMOEGMXVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-3-9(2)11(13)16-12(14)15-10-7-5-4-6-8-10/h3-8H,1-2H3.
What are the key properties of phenoxycarbonyl 2-methylbut-2-enoate?
phenoxycarbonyl 2-methylbut-2-enoate has a molecular weight of 220.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxycarbonyl 2-methylbut-2-enoate is sourced from PubChem (CID 175490227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).