2,2,3-trimethylhex-3-enedioic acid

C9H14O4 — CID 173447761

IUPAC2,2,3-trimethylhex-3-enedioic acid
SMILESCC(=CCC(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-6(4-5-7(10)11)9(2,3)8(12)13/h4H,5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyWFDBUJQIQIXASV-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.52
Rot. Bonds4

About 2,2,3-trimethylhex-3-enedioic acid

2,2,3-trimethylhex-3-enedioic acid (PubChem CID 173447761) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,2,3-trimethylhex-3-enedioic acid.

Molecular Properties

Compound Name2,2,3-trimethylhex-3-enedioic acid
PubChem CID173447761
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,2,3-trimethylhex-3-enedioic acid
SMILESCC(=CCC(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-6(4-5-7(10)11)9(2,3)8(12)13/h4H,5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyWFDBUJQIQIXASV-UHFFFAOYSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethylocta-3,5-dienedioic acid
CID 57299437
2,2-dimethyl-3-oxopentanedioic acid
CID 19736971
2,2-dimethyl-3,5-dioxohexanoic acid
CID 57142628
(E)-4-methylhex-3-enoic acid
CID 14197237
(Z)-4-methylhex-3-enoic acid
CID 14197236
(Z)-4-chloro-6,6-dimethylhept-3-enoic acid
CID 13350528
(3Z)-4-methylhepta-3,6-dienoic acid
CID 14197243
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
2,2-dimethylpropanedioic acid;silver
CID 174269885
4-chloro-2,2-dimethyl-3-oxobutanoic acid
CID 19865697
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
CID 154733258

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethylhex-3-enedioic acid?
The IUPAC name of 2,2,3-trimethylhex-3-enedioic acid (CID 173447761) is 2,2,3-trimethylhex-3-enedioic acid.
What is the SMILES notation for 2,2,3-trimethylhex-3-enedioic acid?
The canonical SMILES for 2,2,3-trimethylhex-3-enedioic acid is CC(=CCC(=O)O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethylhex-3-enedioic acid?
The InChIKey is WFDBUJQIQIXASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(4-5-7(10)11)9(2,3)8(12)13/h4H,5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2,2,3-trimethylhex-3-enedioic acid?
2,2,3-trimethylhex-3-enedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethylhex-3-enedioic acid is sourced from PubChem (CID 173447761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).