dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate

C16H18O4 — CID 22082524

IUPACdimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate
SMILESC=Cc1cc(C)cc(C=C)c1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O4/c1-6-11-8-10(3)9-12(7-2)13(11)14(15(17)19-4)16(18)20-5/h6-9,14H,1-2H2,3-5H3
InChIKeyGTMNUAJAMSFTFS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.71
Rot. Bonds5

About dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate

dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate (PubChem CID 22082524) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate
PubChem CID22082524
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namedimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate
SMILESC=Cc1cc(C)cc(C=C)c1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O4/c1-6-11-8-10(3)9-12(7-2)13(11)14(15(17)19-4)16(18)20-5/h6-9,14H,1-2H2,3-5H3
InChIKeyGTMNUAJAMSFTFS-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate?
The IUPAC name of dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate (CID 22082524) is dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate?
The canonical SMILES for dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate is C=Cc1cc(C)cc(C=C)c1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate?
The InChIKey is GTMNUAJAMSFTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-6-11-8-10(3)9-12(7-2)13(11)14(15(17)19-4)16(18)20-5/h6-9,14H,1-2H2,3-5H3.
What are the key properties of dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate?
dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate has a molecular weight of 274.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,6-bis(ethenyl)-4-methylphenyl]propanedioate is sourced from PubChem (CID 22082524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).