ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate

C12H20O2 — CID 87724459

IUPACethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate
SMILESC=C(C)CC(CC(=C)C)C(=O)OCC
InChIInChI=1S/C12H20O2/c1-6-14-12(13)11(7-9(2)3)8-10(4)5/h11H,2,4,6-8H2,1,3,5H3
InChIKeyBVIFMWVSMBQMGE-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds6

About ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate

ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate (PubChem CID 87724459) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate
PubChem CID87724459
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate
SMILESC=C(C)CC(CC(=C)C)C(=O)OCC
InChIInChI=1S/C12H20O2/c1-6-14-12(13)11(7-9(2)3)8-10(4)5/h11H,2,4,6-8H2,1,3,5H3
InChIKeyBVIFMWVSMBQMGE-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate?
The IUPAC name of ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate (CID 87724459) is ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate.
What is the SMILES notation for ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate?
The canonical SMILES for ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate is C=C(C)CC(CC(=C)C)C(=O)OCC.
What is the InChIKey of ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate?
The InChIKey is BVIFMWVSMBQMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-14-12(13)11(7-9(2)3)8-10(4)5/h11H,2,4,6-8H2,1,3,5H3.
What are the key properties of ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate?
ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate is sourced from PubChem (CID 87724459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).