phenylmethoxycarbonyl 2-methylbut-2-enoate

C13H14O4 — CID 174154579

IUPACphenylmethoxycarbonyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C13H14O4/c1-3-10(2)12(14)17-13(15)16-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3
InChIKeyKKYQFISUUZQPOE-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.83
Rot. Bonds3

About phenylmethoxycarbonyl 2-methylbut-2-enoate

phenylmethoxycarbonyl 2-methylbut-2-enoate (PubChem CID 174154579) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is phenylmethoxycarbonyl 2-methylbut-2-enoate.

Molecular Properties

Compound Namephenylmethoxycarbonyl 2-methylbut-2-enoate
PubChem CID174154579
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namephenylmethoxycarbonyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C13H14O4/c1-3-10(2)12(14)17-13(15)16-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3
InChIKeyKKYQFISUUZQPOE-UHFFFAOYSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.83
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'}

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Related Compounds

phenylmethoxycarbonyl acetate
CID 88811715
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
phenylmethoxycarbonyl 3-aminopropanoate
CID 174772749
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
benzyl acetate
CID 8785
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl ethylcarbamoyl carbonate
CID 174255630
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
benzyl [(E)-2,4-dimethyl-1-phenylpent-1-enyl] carbonate
CID 11023790

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl 2-methylbut-2-enoate?
The IUPAC name of phenylmethoxycarbonyl 2-methylbut-2-enoate (CID 174154579) is phenylmethoxycarbonyl 2-methylbut-2-enoate.
What is the SMILES notation for phenylmethoxycarbonyl 2-methylbut-2-enoate?
The canonical SMILES for phenylmethoxycarbonyl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(=O)OCc1ccccc1.
What is the InChIKey of phenylmethoxycarbonyl 2-methylbut-2-enoate?
The InChIKey is KKYQFISUUZQPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-10(2)12(14)17-13(15)16-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3.
What are the key properties of phenylmethoxycarbonyl 2-methylbut-2-enoate?
phenylmethoxycarbonyl 2-methylbut-2-enoate has a molecular weight of 234.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonyl 2-methylbut-2-enoate is sourced from PubChem (CID 174154579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).