hydroxymethyl (E)-2-methylbut-2-enoate

C6H10O3 — CID 87487357

IUPAChydroxymethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCO
InChIInChI=1S/C6H10O3/c1-3-5(2)6(8)9-4-7/h3,7H,4H2,1-2H3/b5-3+
InChIKeySGLDRZRTFSJPDT-HWKANZROSA-N
MW130.14 g/mol
LogP0.45
Rot. Bonds2

About hydroxymethyl (E)-2-methylbut-2-enoate

hydroxymethyl (E)-2-methylbut-2-enoate (PubChem CID 87487357) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is hydroxymethyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Namehydroxymethyl (E)-2-methylbut-2-enoate
PubChem CID87487357
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namehydroxymethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCO
InChIInChI=1S/C6H10O3/c1-3-5(2)6(8)9-4-7/h3,7H,4H2,1-2H3/b5-3+
InChIKeySGLDRZRTFSJPDT-HWKANZROSA-N
XLogP0.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
hydroxymethyl 4-amino-2-methylbut-2-enoate
CID 57272835
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067121
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
2-(3-hydroxypropoxy)ethyl 2-methylbut-2-enoate
CID 91611990
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
CID 91401139
2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate
CID 141180344
2-(2-methylbut-2-enoyloxy)ethylphosphonic acid
CID 91184370
[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate
CID 57139885
[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl (E)-2-methylbut-2-enoate?
The IUPAC name of hydroxymethyl (E)-2-methylbut-2-enoate (CID 87487357) is hydroxymethyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for hydroxymethyl (E)-2-methylbut-2-enoate?
The canonical SMILES for hydroxymethyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCO.
What is the InChIKey of hydroxymethyl (E)-2-methylbut-2-enoate?
The InChIKey is SGLDRZRTFSJPDT-HWKANZROSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-5(2)6(8)9-4-7/h3,7H,4H2,1-2H3/b5-3+.
What are the key properties of hydroxymethyl (E)-2-methylbut-2-enoate?
hydroxymethyl (E)-2-methylbut-2-enoate has a molecular weight of 130.14 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 87487357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).