dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate

C18H20O4 — CID 102377338

IUPACdimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate
SMILESC=C(C)CC(CC#Cc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H20O4/c1-14(2)13-18(16(19)21-3,17(20)22-4)12-8-11-15-9-6-5-7-10-15/h5-7,9-10H,1,12-13H2,2-4H3
InChIKeyMRSLPIVQJBGWTF-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.73
Rot. Bonds5

About dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate

dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate (PubChem CID 102377338) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate
PubChem CID102377338
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namedimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate
SMILESC=C(C)CC(CC#Cc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H20O4/c1-14(2)13-18(16(19)21-3,17(20)22-4)12-8-11-15-9-6-5-7-10-15/h5-7,9-10H,1,12-13H2,2-4H3
InChIKeyMRSLPIVQJBGWTF-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate (CID 102377338) is dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate is C=C(C)CC(CC#Cc1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate?
The InChIKey is MRSLPIVQJBGWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-14(2)13-18(16(19)21-3,17(20)22-4)12-8-11-15-9-6-5-7-10-15/h5-7,9-10H,1,12-13H2,2-4H3.
What are the key properties of dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate?
dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate has a molecular weight of 300.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate is sourced from PubChem (CID 102377338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).