2-formyl-2,3,3-trimethylpentanedioic acid

C9H14O5 — CID 88635731

IUPAC2-formyl-2,3,3-trimethylpentanedioic acid
SMILESCC(C)(CC(=O)O)C(C)(C=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-8(2,4-6(11)12)9(3,5-10)7(13)14/h5H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyPFSHSHTYCBRYRC-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.78
Rot. Bonds5

About 2-formyl-2,3,3-trimethylpentanedioic acid

2-formyl-2,3,3-trimethylpentanedioic acid (PubChem CID 88635731) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-formyl-2,3,3-trimethylpentanedioic acid.

Molecular Properties

Compound Name2-formyl-2,3,3-trimethylpentanedioic acid
PubChem CID88635731
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-formyl-2,3,3-trimethylpentanedioic acid
SMILESCC(C)(CC(=O)O)C(C)(C=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-8(2,4-6(11)12)9(3,5-10)7(13)14/h5H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyPFSHSHTYCBRYRC-UHFFFAOYSA-N
XLogP0.78
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
3-hydroxy-3,5-dimethylhex-4-enoic acid
CID 65440645
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethylbutanoic acid;yttrium
CID 59798482
3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid
CID 154020768
3,3-dichlorobutanoic acid
CID 56997062
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
CID 174276018
CID 174276018
3,3,5,5-tetrafluorohexanoic acid
CID 121308526
(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid
CID 54669581

Frequently Asked Questions

What is the IUPAC name of 2-formyl-2,3,3-trimethylpentanedioic acid?
The IUPAC name of 2-formyl-2,3,3-trimethylpentanedioic acid (CID 88635731) is 2-formyl-2,3,3-trimethylpentanedioic acid.
What is the SMILES notation for 2-formyl-2,3,3-trimethylpentanedioic acid?
The canonical SMILES for 2-formyl-2,3,3-trimethylpentanedioic acid is CC(C)(CC(=O)O)C(C)(C=O)C(=O)O.
What is the InChIKey of 2-formyl-2,3,3-trimethylpentanedioic acid?
The InChIKey is PFSHSHTYCBRYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-8(2,4-6(11)12)9(3,5-10)7(13)14/h5H,4H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-formyl-2,3,3-trimethylpentanedioic acid?
2-formyl-2,3,3-trimethylpentanedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-2,3,3-trimethylpentanedioic acid is sourced from PubChem (CID 88635731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).