2,2-dimethylhex-4-ynoic acid

C8H12O2 — CID 10534744

IUPAC2,2-dimethylhex-4-ynoic acid
SMILESCC#CCC(C)(C)C(=O)O
InChIInChI=1S/C8H12O2/c1-4-5-6-8(2,3)7(9)10/h6H2,1-3H3,(H,9,10)
InChIKeyVOVWUMAAGRLKRK-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.51
Rot. Bonds2

About 2,2-dimethylhex-4-ynoic acid

2,2-dimethylhex-4-ynoic acid (PubChem CID 10534744) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2,2-dimethylhex-4-ynoic acid.

Molecular Properties

Compound Name2,2-dimethylhex-4-ynoic acid
PubChem CID10534744
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2,2-dimethylhex-4-ynoic acid
SMILESCC#CCC(C)(C)C(=O)O
InChIInChI=1S/C8H12O2/c1-4-5-6-8(2,3)7(9)10/h6H2,1-3H3,(H,9,10)
InChIKeyVOVWUMAAGRLKRK-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,2-dimethylhex-4-ynoic acid?
The IUPAC name of 2,2-dimethylhex-4-ynoic acid (CID 10534744) is 2,2-dimethylhex-4-ynoic acid.
What is the SMILES notation for 2,2-dimethylhex-4-ynoic acid?
The canonical SMILES for 2,2-dimethylhex-4-ynoic acid is CC#CCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethylhex-4-ynoic acid?
The InChIKey is VOVWUMAAGRLKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-5-6-8(2,3)7(9)10/h6H2,1-3H3,(H,9,10).
What are the key properties of 2,2-dimethylhex-4-ynoic acid?
2,2-dimethylhex-4-ynoic acid has a molecular weight of 140.18 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhex-4-ynoic acid is sourced from PubChem (CID 10534744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).