(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid

C8H12O5 — CID 89306236

IUPAC(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid
SMILESC=C(C(=O)O)C(C)[C@](C)(O)C(=O)O
InChIInChI=1S/C8H12O5/c1-4(6(9)10)5(2)8(3,13)7(11)12/h5,13H,1H2,2-3H3,(H,9,10)(H,11,12)/t5?,8-/m0/s1
InChIKeyDTIAENISPOXGPT-DWHDZERNSA-N
MW188.18 g/mol
LogP0.10
Rot. Bonds4

About (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid

(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid (PubChem CID 89306236) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid
PubChem CID89306236
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid
SMILESC=C(C(=O)O)C(C)[C@](C)(O)C(=O)O
InChIInChI=1S/C8H12O5/c1-4(6(9)10)5(2)8(3,13)7(11)12/h5,13H,1H2,2-3H3,(H,9,10)(H,11,12)/t5?,8-/m0/s1
InChIKeyDTIAENISPOXGPT-DWHDZERNSA-N
XLogP0.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
(2R,3S)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026554
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026555
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
CID 118871733
2-hydroxypropane-1,1,2-tricarboxylic acid
CID 15842075
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-methylhexanoic acid
CID 173086648
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-ynoic acid
CID 165346508
cyclodecane;3-methyl-2-methylidenebutanoic acid
CID 67190499
4-hydroxy-3,4-dimethyl-2-oxopentanoic acid
CID 146257384
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
3-methyl-2-methylidene-4-oxopentanedioic acid
CID 87224765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid?
The IUPAC name of (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid (CID 89306236) is (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid.
What is the SMILES notation for (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid?
The canonical SMILES for (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid is C=C(C(=O)O)C(C)[C@](C)(O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid?
The InChIKey is DTIAENISPOXGPT-DWHDZERNSA-N. The full InChI is InChI=1S/C8H12O5/c1-4(6(9)10)5(2)8(3,13)7(11)12/h5,13H,1H2,2-3H3,(H,9,10)(H,11,12)/t5?,8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid?
(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid is sourced from PubChem (CID 89306236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).