methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one

C11H18O3 — CID 158562898

IUPACmethyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC.C=C(C)C(=O)OC
InChIInChI=1S/C6H10O.C5H8O2/c1-4-6(7)5(2)3;1-4(2)5(6)7-3/h2,4H2,1,3H3;1H2,2-3H3
InChIKeyHRCKWYLXMRBHBS-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.28
Rot. Bonds3

About methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one

methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one (PubChem CID 158562898) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
PubChem CID158562898
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC.C=C(C)C(=O)OC
InChIInChI=1S/C6H10O.C5H8O2/c1-4-6(7)5(2)3;1-4(2)5(6)7-3/h2,4H2,1,3H3;1H2,2-3H3
InChIKeyHRCKWYLXMRBHBS-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 159008219
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methyl 2-methylprop-2-enoate;phosphane
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methyl 2-methylprop-2-enoate;polane
CID 173074189
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CID 20535483
1,2-dimethoxyethane;methyl 2-methylprop-2-enoate
CID 175106203
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
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benzene;bis(2-methylpent-1-en-3-one)
CID 160638485

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one?
The IUPAC name of methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one (CID 158562898) is methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one.
What is the SMILES notation for methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one?
The canonical SMILES for methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one is C=C(C)C(=O)CC.C=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one?
The InChIKey is HRCKWYLXMRBHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C5H8O2/c1-4-6(7)5(2)3;1-4(2)5(6)7-3/h2,4H2,1,3H3;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one?
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one has a molecular weight of 198.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one is sourced from PubChem (CID 158562898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).