dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate

C9H16O5 — CID 71430128

IUPACdimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
SMILESCOC(=O)C[C@@](O)(C(=O)OC)C(C)C
InChIInChI=1S/C9H16O5/c1-6(2)9(12,8(11)14-4)5-7(10)13-3/h6,12H,5H2,1-4H3/t9-/m0/s1
InChIKeyOQIDMHZJNDYZLB-VIFPVBQESA-N
MW204.22 g/mol
LogP0.11
Rot. Bonds4

About dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate

dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate (PubChem CID 71430128) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
PubChem CID71430128
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namedimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
SMILESCOC(=O)C[C@@](O)(C(=O)OC)C(C)C
InChIInChI=1S/C9H16O5/c1-6(2)9(12,8(11)14-4)5-7(10)13-3/h6,12H,5H2,1-4H3/t9-/m0/s1
InChIKeyOQIDMHZJNDYZLB-VIFPVBQESA-N
XLogP0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 101406945
trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
CID 176655531
trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate
CID 141498969
methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
CID 123296265
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
CID 87522003
1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
CID 139984185
1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
CID 86597609

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate?
The IUPAC name of dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate (CID 71430128) is dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate.
What is the SMILES notation for dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate?
The canonical SMILES for dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate is COC(=O)C[C@@](O)(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate?
The InChIKey is OQIDMHZJNDYZLB-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O5/c1-6(2)9(12,8(11)14-4)5-7(10)13-3/h6,12H,5H2,1-4H3/t9-/m0/s1.
What are the key properties of dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate?
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate is sourced from PubChem (CID 71430128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).