trimethoxymethyl 4-hydroxy-2-methylidenebutanoate

C9H16O6 — CID 139754318

IUPACtrimethoxymethyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OC(OC)(OC)OC
InChIInChI=1S/C9H16O6/c1-7(5-6-10)8(11)15-9(12-2,13-3)14-4/h10H,1,5-6H2,2-4H3
InChIKeyWLMONVQIVQIFTA-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.02
Rot. Bonds7

About trimethoxymethyl 4-hydroxy-2-methylidenebutanoate

trimethoxymethyl 4-hydroxy-2-methylidenebutanoate (PubChem CID 139754318) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is trimethoxymethyl 4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nametrimethoxymethyl 4-hydroxy-2-methylidenebutanoate
PubChem CID139754318
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Nametrimethoxymethyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OC(OC)(OC)OC
InChIInChI=1S/C9H16O6/c1-7(5-6-10)8(11)15-9(12-2,13-3)14-4/h10H,1,5-6H2,2-4H3
InChIKeyWLMONVQIVQIFTA-UHFFFAOYSA-N
XLogP0.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-hydroxy-2-methylidenebutanoate
CID 22358531
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
3-methylpentan-3-yl 2-(hydroxymethyl)prop-2-enoate
CID 102381313
4-(4-hydroxy-2-methylidenebutanoyl)oxy-2-methylidenebutanoic acid
CID 57167665
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
2-methoxypropan-2-yl 3-hydroxypropanoate
CID 88855953
(1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
CID 57260596
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
tert-butyl 5-amino-2-methylidenepentanoate;hydrofluoride
CID 88512877
methyl 6-hydroxy-2-methylidenehexanoate;prop-2-en-1-ol
CID 174878856
trifluoromethyl 2-methylidenedecanoate
CID 90990908
[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate
CID 23505130

Frequently Asked Questions

What is the IUPAC name of trimethoxymethyl 4-hydroxy-2-methylidenebutanoate?
The IUPAC name of trimethoxymethyl 4-hydroxy-2-methylidenebutanoate (CID 139754318) is trimethoxymethyl 4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for trimethoxymethyl 4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for trimethoxymethyl 4-hydroxy-2-methylidenebutanoate is C=C(CCO)C(=O)OC(OC)(OC)OC.
What is the InChIKey of trimethoxymethyl 4-hydroxy-2-methylidenebutanoate?
The InChIKey is WLMONVQIVQIFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-7(5-6-10)8(11)15-9(12-2,13-3)14-4/h10H,1,5-6H2,2-4H3.
What are the key properties of trimethoxymethyl 4-hydroxy-2-methylidenebutanoate?
trimethoxymethyl 4-hydroxy-2-methylidenebutanoate has a molecular weight of 220.22 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethoxymethyl 4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 139754318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).