(E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid

C9H14O5 — CID 88985976

IUPAC(E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid
SMILESC/C(=C\[C@@H](C)C(=O)O)[C@H](O)CC(=O)O
InChIInChI=1S/C9H14O5/c1-5(3-6(2)9(13)14)7(10)4-8(11)12/h3,6-7,10H,4H2,1-2H3,(H,11,12)(H,13,14)/b5-3+/t6-,7-/m1/s1
InChIKeyXTQJLRLUNKCIOC-DSDBXFMUSA-N
MW202.21 g/mol
LogP0.49
Rot. Bonds5

About (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid

(E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid (PubChem CID 88985976) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid.

Molecular Properties

Compound Name(E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid
PubChem CID88985976
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid
SMILESC/C(=C\[C@@H](C)C(=O)O)[C@H](O)CC(=O)O
InChIInChI=1S/C9H14O5/c1-5(3-6(2)9(13)14)7(10)4-8(11)12/h3,6-7,10H,4H2,1-2H3,(H,11,12)(H,13,14)/b5-3+/t6-,7-/m1/s1
InChIKeyXTQJLRLUNKCIOC-DSDBXFMUSA-N
XLogP0.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid?
The IUPAC name of (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid (CID 88985976) is (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid.
What is the SMILES notation for (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid?
The canonical SMILES for (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid is C/C(=C\[C@@H](C)C(=O)O)[C@H](O)CC(=O)O.
What is the InChIKey of (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid?
The InChIKey is XTQJLRLUNKCIOC-DSDBXFMUSA-N. The full InChI is InChI=1S/C9H14O5/c1-5(3-6(2)9(13)14)7(10)4-8(11)12/h3,6-7,10H,4H2,1-2H3,(H,11,12)(H,13,14)/b5-3+/t6-,7-/m1/s1.
What are the key properties of (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid?
(E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5R)-5-hydroxy-2,4-dimethylhept-3-enedioic acid is sourced from PubChem (CID 88985976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).