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

C9H16O4 — CID 10877884

IUPACdimethyl (2S)-2-propan-2-ylbutanedioate
SMILESCOC(=O)C[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C9H16O4/c1-6(2)7(9(11)13-4)5-8(10)12-3/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyUTEZYXDWWFOWGJ-ZETCQYMHSA-N
MW188.22 g/mol
LogP0.99
Rot. Bonds4

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

dimethyl (2S)-2-propan-2-ylbutanedioate (PubChem CID 10877884) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is dimethyl (2S)-2-propan-2-ylbutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-propan-2-ylbutanedioate
PubChem CID10877884
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namedimethyl (2S)-2-propan-2-ylbutanedioate
SMILESCOC(=O)C[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C9H16O4/c1-6(2)7(9(11)13-4)5-8(10)12-3/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyUTEZYXDWWFOWGJ-ZETCQYMHSA-N
XLogP0.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (2S)-2-propan-2-ylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl ethylsuccinate
CID 85673
Diethyl 2,3-di(propan-2-yl)butanedioate
CID 9816596
1,4-Diethyl 2-(propan-2-yl)butanedioate
CID 13750674
Ethyl 3-acetyl-2-methyl-4-oxopentanoate
CID 10774398
Ethyl 3,4-dimethylpentanoate
CID 13049533
Pentanoic acid, 2-tert-butyl-3-methoxycarbonyl-4,4-dimethyl-
CID 89399035
Butanedioic acid, propyl-, dimethyl ester
CID 544201
2-Isopropylsuccinic acid 1-ethyl ester
CID 9815473
Dimethyl t-butylsuccinate
CID 10352814
Dimethyl 2-isobutylsuccinate
CID 11264136
Trimethyl butane-1,2,3-tricarboxylate
CID 54231187
Diethyl 2-prop-1-ylsuccinate
CID 21856079

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-propan-2-ylbutanedioate?
The IUPAC name of dimethyl (2S)-2-propan-2-ylbutanedioate (CID 10877884) is dimethyl (2S)-2-propan-2-ylbutanedioate.
What is the SMILES notation for dimethyl (2S)-2-propan-2-ylbutanedioate?
The canonical SMILES for dimethyl (2S)-2-propan-2-ylbutanedioate is COC(=O)C[C@H](C(=O)OC)C(C)C.
What is the InChIKey of dimethyl (2S)-2-propan-2-ylbutanedioate?
The InChIKey is UTEZYXDWWFOWGJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(2)7(9(11)13-4)5-8(10)12-3/h6-7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of dimethyl (2S)-2-propan-2-ylbutanedioate?
dimethyl (2S)-2-propan-2-ylbutanedioate has a molecular weight of 188.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-propan-2-ylbutanedioate is sourced from PubChem (CID 10877884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).