phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate

C11H10O4 — CID 89457815

IUPACphenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate
SMILES[2H]C([2H])=C([2H])C(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C11H10O4/c1-2-10(12)15-11(13)14-8-9-6-4-3-5-7-9/h2-7H,1,8H2/i1D2,2D
InChIKeyCLYHTAWPHAOQJG-FUDHJZNOSA-N
MW209.22 g/mol
LogP2.05
Rot. Bonds3

About phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate

phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate (PubChem CID 89457815) has the molecular formula C11H10O4 and a molecular weight of 209.22 g/mol. Its IUPAC name is phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate.

Molecular Properties

Compound Namephenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate
PubChem CID89457815
Molecular FormulaC11H10O4
Molecular Weight209.22 g/mol
Exact Mass209.08
IUPAC Namephenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate
SMILES[2H]C([2H])=C([2H])C(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C11H10O4/c1-2-10(12)15-11(13)14-8-9-6-4-3-5-7-9/h2-7H,1,8H2/i1D2,2D
InChIKeyCLYHTAWPHAOQJG-FUDHJZNOSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.05
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

benzyl phenylmethoxycarbonyl carbonate
CID 3649378
phenylmethoxycarbonyl acetate
CID 88811715
phenylmethoxycarbonyl 3-aminopropanoate
CID 174772749
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
phenylmethoxycarbonyl 2-methylbut-2-enoate
CID 174154579
benzyl prop-2-enyl carbonate;bis(prop-2-enyl hydrogen carbonate)
CID 174794359
bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
CID 134590867
benzyl ethylcarbamoyl carbonate
CID 174255630
benzyl 2-ethenoxyethyl carbonate
CID 19813780
benzyl 2-hydroxyethyl carbonate
CID 139815197
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate?
The IUPAC name of phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate (CID 89457815) is phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate.
What is the SMILES notation for phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate?
The canonical SMILES for phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate is [2H]C([2H])=C([2H])C(=O)OC(=O)OCc1ccccc1.
What is the InChIKey of phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate?
The InChIKey is CLYHTAWPHAOQJG-FUDHJZNOSA-N. The full InChI is InChI=1S/C11H10O4/c1-2-10(12)15-11(13)14-8-9-6-4-3-5-7-9/h2-7H,1,8H2/i1D2,2D.
What are the key properties of phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate?
phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate has a molecular weight of 209.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonyl 2,3,3-trideuterioprop-2-enoate is sourced from PubChem (CID 89457815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).