2-(2,2,3-trimethylbutyl)propanedioic acid

C10H18O4 — CID 174849631

IUPAC2-(2,2,3-trimethylbutyl)propanedioic acid
SMILESCC(C)C(C)(C)CC(C(=O)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-6(2)10(3,4)5-7(8(11)12)9(13)14/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyFDLWBTFIMSPQNL-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.84
Rot. Bonds5

About 2-(2,2,3-trimethylbutyl)propanedioic acid

2-(2,2,3-trimethylbutyl)propanedioic acid (PubChem CID 174849631) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(2,2,3-trimethylbutyl)propanedioic acid.

Molecular Properties

Compound Name2-(2,2,3-trimethylbutyl)propanedioic acid
PubChem CID174849631
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-(2,2,3-trimethylbutyl)propanedioic acid
SMILESCC(C)C(C)(C)CC(C(=O)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-6(2)10(3,4)5-7(8(11)12)9(13)14/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyFDLWBTFIMSPQNL-UHFFFAOYSA-N
XLogP1.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-4,4,5-trimethylhexan-2-ol
CID 164734993
(2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid
CID 178049603
2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid
CID 115144686
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane
CID 157099721
4-amino-2,4-dimethylpentanoic acid
CID 20501045
barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride
CID 174968731
(2R)-4,4-difluoro-2-methylpentanoic acid
CID 156789470
2-ethyl-4-hydroxy-4,5-dimethylhexanoic acid
CID 114495170
(2S)-2-(2-hydroxy-2,3-dimethylbutoxy)propanoic acid
CID 104930414
6,6,7-trimethyl-4-(2-methylhydrazinyl)octan-3-one
CID 142227704

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3-trimethylbutyl)propanedioic acid?
The IUPAC name of 2-(2,2,3-trimethylbutyl)propanedioic acid (CID 174849631) is 2-(2,2,3-trimethylbutyl)propanedioic acid.
What is the SMILES notation for 2-(2,2,3-trimethylbutyl)propanedioic acid?
The canonical SMILES for 2-(2,2,3-trimethylbutyl)propanedioic acid is CC(C)C(C)(C)CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2,2,3-trimethylbutyl)propanedioic acid?
The InChIKey is FDLWBTFIMSPQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-6(2)10(3,4)5-7(8(11)12)9(13)14/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2,2,3-trimethylbutyl)propanedioic acid?
2-(2,2,3-trimethylbutyl)propanedioic acid has a molecular weight of 202.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3-trimethylbutyl)propanedioic acid is sourced from PubChem (CID 174849631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).