methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol

C10H20O5 — CID 175285749

IUPACmethyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol
SMILESCOC(=O)C(C)=C(C)C.OCC(O)CO
InChIInChI=1S/C7H12O2.C3H8O3/c1-5(2)6(3)7(8)9-4;4-1-3(6)2-5/h1-4H3;3-6H,1-2H2
InChIKeyGMGKBJJGKNTNQF-UHFFFAOYSA-N
MW220.26 g/mol
LogP-0.15
Rot. Bonds3

About methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol

methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol (PubChem CID 175285749) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol.

Molecular Properties

Compound Namemethyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol
PubChem CID175285749
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Namemethyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol
SMILESCOC(=O)C(C)=C(C)C.OCC(O)CO
InChIInChI=1S/C7H12O2.C3H8O3/c1-5(2)6(3)7(8)9-4;4-1-3(6)2-5/h1-4H3;3-6H,1-2H2
InChIKeyGMGKBJJGKNTNQF-UHFFFAOYSA-N
XLogP-0.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol?
The IUPAC name of methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol (CID 175285749) is methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol.
What is the SMILES notation for methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol?
The canonical SMILES for methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol is COC(=O)C(C)=C(C)C.OCC(O)CO.
What is the InChIKey of methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol?
The InChIKey is GMGKBJJGKNTNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C3H8O3/c1-5(2)6(3)7(8)9-4;4-1-3(6)2-5/h1-4H3;3-6H,1-2H2.
What are the key properties of methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol?
methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol has a molecular weight of 220.26 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol is sourced from PubChem (CID 175285749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).