2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate

C12H18O3 — CID 174410729

IUPAC2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(C)=CC(C)CC
InChIInChI=1S/C12H18O3/c1-6-9(4)7-10(5)12(14)15-11(13)8(2)3/h7,9H,2,6H2,1,3-5H3
InChIKeyKEXGFTSOZMYPKY-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.62
Rot. Bonds4

About 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate

2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate (PubChem CID 174410729) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
PubChem CID174410729
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(C)=CC(C)CC
InChIInChI=1S/C12H18O3/c1-6-9(4)7-10(5)12(14)15-11(13)8(2)3/h7,9H,2,6H2,1,3-5H3
InChIKeyKEXGFTSOZMYPKY-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate?
The IUPAC name of 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate (CID 174410729) is 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate.
What is the SMILES notation for 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate?
The canonical SMILES for 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate is C=C(C)C(=O)OC(=O)C(C)=CC(C)CC.
What is the InChIKey of 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate?
The InChIKey is KEXGFTSOZMYPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-9(4)7-10(5)12(14)15-11(13)8(2)3/h7,9H,2,6H2,1,3-5H3.
What are the key properties of 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate?
2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate is sourced from PubChem (CID 174410729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).