dimethyl (2R)-2-acetyloxybutanedioate

C8H12O6 — CID 12723152

IUPACdimethyl (2R)-2-acetyloxybutanedioate
SMILESCOC(=O)C[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C8H12O6/c1-5(9)14-6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3/t6-/m1/s1
InChIKeyVLIPFTBRCGDPKU-ZCFIWIBFSA-N
MW204.18 g/mol
LogP-0.35
Rot. Bonds4

About dimethyl (2R)-2-acetyloxybutanedioate

dimethyl (2R)-2-acetyloxybutanedioate (PubChem CID 12723152) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is dimethyl (2R)-2-acetyloxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-acetyloxybutanedioate
PubChem CID12723152
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Namedimethyl (2R)-2-acetyloxybutanedioate
SMILESCOC(=O)C[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C8H12O6/c1-5(9)14-6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3/t6-/m1/s1
InChIKeyVLIPFTBRCGDPKU-ZCFIWIBFSA-N
XLogP-0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-acetyloxybutanedioate?
The IUPAC name of dimethyl (2R)-2-acetyloxybutanedioate (CID 12723152) is dimethyl (2R)-2-acetyloxybutanedioate.
What is the SMILES notation for dimethyl (2R)-2-acetyloxybutanedioate?
The canonical SMILES for dimethyl (2R)-2-acetyloxybutanedioate is COC(=O)C[C@@H](OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-acetyloxybutanedioate?
The InChIKey is VLIPFTBRCGDPKU-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12O6/c1-5(9)14-6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3/t6-/m1/s1.
What are the key properties of dimethyl (2R)-2-acetyloxybutanedioate?
dimethyl (2R)-2-acetyloxybutanedioate has a molecular weight of 204.18 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-acetyloxybutanedioate is sourced from PubChem (CID 12723152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).