dimethyl 2-butyl-2-hydroxypropanedioate

C9H16O5 — CID 46221342

IUPACdimethyl 2-butyl-2-hydroxypropanedioate
SMILESCCCCC(O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H16O5/c1-4-5-6-9(12,7(10)13-2)8(11)14-3/h12H,4-6H2,1-3H3
InChIKeyMAAHSQGLKGAMDC-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.25
Rot. Bonds5

About dimethyl 2-butyl-2-hydroxypropanedioate

dimethyl 2-butyl-2-hydroxypropanedioate (PubChem CID 46221342) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is dimethyl 2-butyl-2-hydroxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-butyl-2-hydroxypropanedioate
PubChem CID46221342
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namedimethyl 2-butyl-2-hydroxypropanedioate
SMILESCCCCC(O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H16O5/c1-4-5-6-9(12,7(10)13-2)8(11)14-3/h12H,4-6H2,1-3H3
InChIKeyMAAHSQGLKGAMDC-UHFFFAOYSA-N
XLogP0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-butyl-2-hydroxypropanedioate?
The IUPAC name of dimethyl 2-butyl-2-hydroxypropanedioate (CID 46221342) is dimethyl 2-butyl-2-hydroxypropanedioate.
What is the SMILES notation for dimethyl 2-butyl-2-hydroxypropanedioate?
The canonical SMILES for dimethyl 2-butyl-2-hydroxypropanedioate is CCCCC(O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-butyl-2-hydroxypropanedioate?
The InChIKey is MAAHSQGLKGAMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-5-6-9(12,7(10)13-2)8(11)14-3/h12H,4-6H2,1-3H3.
What are the key properties of dimethyl 2-butyl-2-hydroxypropanedioate?
dimethyl 2-butyl-2-hydroxypropanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-butyl-2-hydroxypropanedioate is sourced from PubChem (CID 46221342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).