methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C9H14O6 — CID 76718826

IUPACmethyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(C)(C)OC1C(=O)CO
InChIInChI=1S/C9H14O6/c1-9(2)14-6(5(11)4-10)7(15-9)8(12)13-3/h6-7,10H,4H2,1-3H3
InChIKeyQXQGWBQDJJSNMR-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.76
Rot. Bonds3

About methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 76718826) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID76718826
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(C)(C)OC1C(=O)CO
InChIInChI=1S/C9H14O6/c1-9(2)14-6(5(11)4-10)7(15-9)8(12)13-3/h6-7,10H,4H2,1-3H3
InChIKeyQXQGWBQDJJSNMR-UHFFFAOYSA-N
XLogP-0.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 22089029
methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 58242475
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
CID 11053121
1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 118214818
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11794218
methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 98167913

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 76718826) is methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)C1OC(C)(C)OC1C(=O)CO.
What is the InChIKey of methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is QXQGWBQDJJSNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2)14-6(5(11)4-10)7(15-9)8(12)13-3/h6-7,10H,4H2,1-3H3.
What are the key properties of methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 218.20 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 76718826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).