ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate

C13H26O5S — CID 142364263

IUPACethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate
SMILESC=C(C)C(=O)OCC.CCCC(C)CS(=O)(=O)OC
InChIInChI=1S/C7H16O3S.C6H10O2/c1-4-5-7(2)6-11(8,9)10-3;1-4-8-6(7)5(2)3/h7H,4-6H2,1-3H3;2,4H2,1,3H3
InChIKeyCPNSHWZDPMSPRP-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.52
Rot. Bonds7

About ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate

ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate (PubChem CID 142364263) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate
PubChem CID142364263
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Nameethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate
SMILESC=C(C)C(=O)OCC.CCCC(C)CS(=O)(=O)OC
InChIInChI=1S/C7H16O3S.C6H10O2/c1-4-5-7(2)6-11(8,9)10-3;1-4-8-6(7)5(2)3/h7H,4-6H2,1-3H3;2,4H2,1,3H3
InChIKeyCPNSHWZDPMSPRP-UHFFFAOYSA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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
ethyl 2-methylprop-2-enoate;methane
CID 159235789
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158597843
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate
CID 160770913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate?
The IUPAC name of ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate (CID 142364263) is ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate?
The canonical SMILES for ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate is C=C(C)C(=O)OCC.CCCC(C)CS(=O)(=O)OC.
What is the InChIKey of ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate?
The InChIKey is CPNSHWZDPMSPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S.C6H10O2/c1-4-5-7(2)6-11(8,9)10-3;1-4-8-6(7)5(2)3/h7H,4-6H2,1-3H3;2,4H2,1,3H3.
What are the key properties of ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate?
ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate has a molecular weight of 294.41 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;methyl 2-methylpentane-1-sulfonate is sourced from PubChem (CID 142364263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).