ethyl 2-methylprop-2-enoate;methane

C9H22O2 — CID 159235789

IUPACethyl 2-methylprop-2-enoate;methane
SMILESC.C.C.C=C(C)C(=O)OCC
InChIInChI=1S/C6H10O2.3CH4/c1-4-8-6(7)5(2)3;;;/h2,4H2,1,3H3;3*1H4
InChIKeyKTLLHVCXMVUHAB-UHFFFAOYSA-N
MW162.27 g/mol
LogP3.03
Rot. Bonds2

About ethyl 2-methylprop-2-enoate;methane

ethyl 2-methylprop-2-enoate;methane (PubChem CID 159235789) has the molecular formula C9H22O2 and a molecular weight of 162.27 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;methane.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;methane
PubChem CID159235789
Molecular FormulaC9H22O2
Molecular Weight162.27 g/mol
Exact Mass162.16
IUPAC Nameethyl 2-methylprop-2-enoate;methane
SMILESC.C.C.C=C(C)C(=O)OCC
InChIInChI=1S/C6H10O2.3CH4/c1-4-8-6(7)5(2)3;;;/h2,4H2,1,3H3;3*1H4
InChIKeyKTLLHVCXMVUHAB-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.27
LogP ≤ 53.03
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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Related Compounds

ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
ethyl 2-methylprop-2-enoate;N-methylformamide
CID 158565771
ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid
CID 156565147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;methane?
The IUPAC name of ethyl 2-methylprop-2-enoate;methane (CID 159235789) is ethyl 2-methylprop-2-enoate;methane.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;methane?
The canonical SMILES for ethyl 2-methylprop-2-enoate;methane is C.C.C.C=C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylprop-2-enoate;methane?
The InChIKey is KTLLHVCXMVUHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.3CH4/c1-4-8-6(7)5(2)3;;;/h2,4H2,1,3H3;3*1H4.
What are the key properties of ethyl 2-methylprop-2-enoate;methane?
ethyl 2-methylprop-2-enoate;methane has a molecular weight of 162.27 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;methane is sourced from PubChem (CID 159235789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).