2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid

C12H20O5 — CID 170596753

IUPAC2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid
SMILESC=C(C)CO[C@H]1CO[C@@H](C)C(OCC(=O)O)C1
InChIInChI=1S/C12H20O5/c1-8(2)5-16-10-4-11(9(3)15-6-10)17-7-12(13)14/h9-11H,1,4-7H2,2-3H3,(H,13,14)/t9-,10+,11?/m0/s1
InChIKeyRIVOLHDSKKTDSL-MTULOOOASA-N
MW244.29 g/mol
LogP1.23
Rot. Bonds6

About 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid

2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid (PubChem CID 170596753) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid
PubChem CID170596753
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid
SMILESC=C(C)CO[C@H]1CO[C@@H](C)C(OCC(=O)O)C1
InChIInChI=1S/C12H20O5/c1-8(2)5-16-10-4-11(9(3)15-6-10)17-7-12(13)14/h9-11H,1,4-7H2,2-3H3,(H,13,14)/t9-,10+,11?/m0/s1
InChIKeyRIVOLHDSKKTDSL-MTULOOOASA-N
XLogP1.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,6S)-5-(carboxymethoxy)-6-methyloxan-3-yl]oxyacetic acid;ethane;formic acid;2-methoxyacetic acid;methoxyethane
CID 170595502
2-[2-(2-methylprop-2-enoxy)-7-bicyclo[2.2.1]heptanyl]acetic acid
CID 129313355
[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
CID 153365049
2-[6-(methoxymethyl)-2,5-dimethyloxan-3-yl]oxyacetic acid
CID 166081968
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
4-(2-methylprop-2-enoxy)cyclohexan-1-one
CID 18980421
2-(1,5-dimethylpyrrolidin-3-yl)oxyacetic acid
CID 154536862
2-(4-chloro-2-methylcyclohexyl)oxyacetic acid
CID 5259821
2-cycloheptyloxyacetic acid
CID 61069533
2-cyclododecyloxyacetic acid
CID 19371812
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
2-(2,2,6,6-tetramethylpiperidin-4-yl)oxyacetic acid
CID 70186401

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid (CID 170596753) is 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid is C=C(C)CO[C@H]1CO[C@@H](C)C(OCC(=O)O)C1.
What is the InChIKey of 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid?
The InChIKey is RIVOLHDSKKTDSL-MTULOOOASA-N. The full InChI is InChI=1S/C12H20O5/c1-8(2)5-16-10-4-11(9(3)15-6-10)17-7-12(13)14/h9-11H,1,4-7H2,2-3H3,(H,13,14)/t9-,10+,11?/m0/s1.
What are the key properties of 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid?
2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid has a molecular weight of 244.29 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-methyl-5-(2-methylprop-2-enoxy)oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 170596753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).