butyl 2-methylprop-2-enoate;methyl methanesulfonate

C10H20O5S — CID 175093027

IUPACbutyl 2-methylprop-2-enoate;methyl methanesulfonate
SMILESC=C(C)C(=O)OCCCC.COS(C)(=O)=O
InChIInChI=1S/C8H14O2.C2H6O3S/c1-4-5-6-10-8(9)7(2)3;1-5-6(2,3)4/h2,4-6H2,1,3H3;1-2H3
InChIKeyLJKDFCWXARRHKN-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.50
Rot. Bonds5

About butyl 2-methylprop-2-enoate;methyl methanesulfonate

butyl 2-methylprop-2-enoate;methyl methanesulfonate (PubChem CID 175093027) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;methyl methanesulfonate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;methyl methanesulfonate
PubChem CID175093027
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Namebutyl 2-methylprop-2-enoate;methyl methanesulfonate
SMILESC=C(C)C(=O)OCCCC.COS(C)(=O)=O
InChIInChI=1S/C8H14O2.C2H6O3S/c1-4-5-6-10-8(9)7(2)3;1-5-6(2,3)4/h2,4-6H2,1,3H3;1-2H3
InChIKeyLJKDFCWXARRHKN-UHFFFAOYSA-N
XLogP1.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
butyl 2-methylprop-2-enoate;methyl 2-hydroxyprop-2-enoate
CID 174887030
butyl 2-methylprop-2-enoate;1-methoxydodecane
CID 90869404

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;methyl methanesulfonate?
The IUPAC name of butyl 2-methylprop-2-enoate;methyl methanesulfonate (CID 175093027) is butyl 2-methylprop-2-enoate;methyl methanesulfonate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;methyl methanesulfonate?
The canonical SMILES for butyl 2-methylprop-2-enoate;methyl methanesulfonate is C=C(C)C(=O)OCCCC.COS(C)(=O)=O.
What is the InChIKey of butyl 2-methylprop-2-enoate;methyl methanesulfonate?
The InChIKey is LJKDFCWXARRHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C2H6O3S/c1-4-5-6-10-8(9)7(2)3;1-5-6(2,3)4/h2,4-6H2,1,3H3;1-2H3.
What are the key properties of butyl 2-methylprop-2-enoate;methyl methanesulfonate?
butyl 2-methylprop-2-enoate;methyl methanesulfonate has a molecular weight of 252.33 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;methyl methanesulfonate is sourced from PubChem (CID 175093027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).