dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate

C14H12O6 — CID 122232184

IUPACdimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate
SMILESCOC(=O)C(OC(=O)C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H12O6/c1-18-13(16)12(14(17)19-2)20-11(15)9-8-10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyOSIKSVMKUHPVEF-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.30
Rot. Bonds3

About dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate

dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate (PubChem CID 122232184) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate
PubChem CID122232184
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Namedimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate
SMILESCOC(=O)C(OC(=O)C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H12O6/c1-18-13(16)12(14(17)19-2)20-11(15)9-8-10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyOSIKSVMKUHPVEF-UHFFFAOYSA-N
XLogP0.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate
CID 102572800
methyl 3-phenylprop-2-ynoate;bis(rhodium);hexakis(trifluorophosphane)
CID 134899942
methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
CID 43623176
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
butyl 3-phenylprop-2-ynoate
CID 11769566
methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
CID 156769302
(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate
CID 12036893
methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
CID 175425691
(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate
CID 141333839
methyl 2-(3-phenylprop-2-ynoylamino)acetate
CID 17144567
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate?
The IUPAC name of dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate (CID 122232184) is dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate.
What is the SMILES notation for dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate?
The canonical SMILES for dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate is COC(=O)C(OC(=O)C#Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate?
The InChIKey is OSIKSVMKUHPVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-18-13(16)12(14(17)19-2)20-11(15)9-8-10-6-4-3-5-7-10/h3-7,12H,1-2H3.
What are the key properties of dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate?
dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate has a molecular weight of 276.24 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate is sourced from PubChem (CID 122232184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).