methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene

C14H18O2 — CID 22250638

IUPACmethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
SMILESC=C(C)C(=O)OC.C=C(C)c1ccccc1
InChIInChI=1S/C9H10.C5H8O2/c1-8(2)9-6-4-3-5-7-9;1-4(2)5(6)7-3/h3-7H,1H2,2H3;1H2,2-3H3
InChIKeyNEHSDFGBKFTKLJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.46
Rot. Bonds2

About methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene

methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene (PubChem CID 22250638) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
PubChem CID22250638
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
SMILESC=C(C)C(=O)OC.C=C(C)c1ccccc1
InChIInChI=1S/C9H10.C5H8O2/c1-8(2)9-6-4-3-5-7-9;1-4(2)5(6)7-3/h3-7H,1H2,2H3;1H2,2-3H3
InChIKeyNEHSDFGBKFTKLJ-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene?
The IUPAC name of methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene (CID 22250638) is methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene.
What is the SMILES notation for methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene?
The canonical SMILES for methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene is C=C(C)C(=O)OC.C=C(C)c1ccccc1.
What is the InChIKey of methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene?
The InChIKey is NEHSDFGBKFTKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C5H8O2/c1-8(2)9-6-4-3-5-7-9;1-4(2)5(6)7-3/h3-7H,1H2,2H3;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene?
methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene has a molecular weight of 218.30 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene is sourced from PubChem (CID 22250638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).