(4R,5R)-4,5-dimethylhex-2-ynedioic acid

C8H10O4 — CID 135036844

IUPAC(4R,5R)-4,5-dimethylhex-2-ynedioic acid
SMILESC[C@@H](C#CC(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C8H10O4/c1-5(3-4-7(9)10)6(2)8(11)12/h5-6H,1-2H3,(H,9,10)(H,11,12)/t5-,6+/m0/s1
InChIKeyNMGKPNVMWNTCIR-NTSWFWBYSA-N
MW170.16 g/mol
LogP0.43
Rot. Bonds2

About (4R,5R)-4,5-dimethylhex-2-ynedioic acid

(4R,5R)-4,5-dimethylhex-2-ynedioic acid (PubChem CID 135036844) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (4R,5R)-4,5-dimethylhex-2-ynedioic acid.

Molecular Properties

Compound Name(4R,5R)-4,5-dimethylhex-2-ynedioic acid
PubChem CID135036844
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(4R,5R)-4,5-dimethylhex-2-ynedioic acid
SMILESC[C@@H](C#CC(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C8H10O4/c1-5(3-4-7(9)10)6(2)8(11)12/h5-6H,1-2H3,(H,9,10)(H,11,12)/t5-,6+/m0/s1
InChIKeyNMGKPNVMWNTCIR-NTSWFWBYSA-N
XLogP0.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dimethylhex-2-ynedioic acid?
The IUPAC name of (4R,5R)-4,5-dimethylhex-2-ynedioic acid (CID 135036844) is (4R,5R)-4,5-dimethylhex-2-ynedioic acid.
What is the SMILES notation for (4R,5R)-4,5-dimethylhex-2-ynedioic acid?
The canonical SMILES for (4R,5R)-4,5-dimethylhex-2-ynedioic acid is C[C@@H](C#CC(=O)O)[C@@H](C)C(=O)O.
What is the InChIKey of (4R,5R)-4,5-dimethylhex-2-ynedioic acid?
The InChIKey is NMGKPNVMWNTCIR-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(3-4-7(9)10)6(2)8(11)12/h5-6H,1-2H3,(H,9,10)(H,11,12)/t5-,6+/m0/s1.
What are the key properties of (4R,5R)-4,5-dimethylhex-2-ynedioic acid?
(4R,5R)-4,5-dimethylhex-2-ynedioic acid has a molecular weight of 170.16 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dimethylhex-2-ynedioic acid is sourced from PubChem (CID 135036844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).