2,6,6-trimethylhept-4-ynoic acid

C10H16O2 — CID 21307528

IUPAC2,6,6-trimethylhept-4-ynoic acid
SMILESCC(CC#CC(C)(C)C)C(=O)O
InChIInChI=1S/C10H16O2/c1-8(9(11)12)6-5-7-10(2,3)4/h8H,6H2,1-4H3,(H,11,12)
InChIKeyQVNQATASYZYCFO-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds2

About 2,6,6-trimethylhept-4-ynoic acid

2,6,6-trimethylhept-4-ynoic acid (PubChem CID 21307528) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,6,6-trimethylhept-4-ynoic acid.

Molecular Properties

Compound Name2,6,6-trimethylhept-4-ynoic acid
PubChem CID21307528
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2,6,6-trimethylhept-4-ynoic acid
SMILESCC(CC#CC(C)(C)C)C(=O)O
InChIInChI=1S/C10H16O2/c1-8(9(11)12)6-5-7-10(2,3)4/h8H,6H2,1-4H3,(H,11,12)
InChIKeyQVNQATASYZYCFO-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-3-propan-2-yloct-5-yn-2-one
CID 130478596
2-methyl-5-trimethylsilylpent-4-ynoic acid
CID 102228777
(2S)-5-cyclopropyl-2-methylpent-4-ynoic acid
CID 138469715
2-methylpent-4-ynoic acid;hydrochloride
CID 88647692
2,8,8-trimethylnon-6-yn-4-one
CID 130478662
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
7,7-dimethyloct-5-ynoic acid
CID 126973766
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
(2R)-4,4-difluoro-2-methylpentanoic acid
CID 156789470
4-amino-2,4-dimethylpentanoic acid
CID 20501045
1-hydroxypyrrolidine-2,5-dione;2-methylhept-4-ynoic acid
CID 90026174
3-[tert-butyl(methyl)amino]-2-methylpropanoic acid
CID 82111352

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylhept-4-ynoic acid?
The IUPAC name of 2,6,6-trimethylhept-4-ynoic acid (CID 21307528) is 2,6,6-trimethylhept-4-ynoic acid.
What is the SMILES notation for 2,6,6-trimethylhept-4-ynoic acid?
The canonical SMILES for 2,6,6-trimethylhept-4-ynoic acid is CC(CC#CC(C)(C)C)C(=O)O.
What is the InChIKey of 2,6,6-trimethylhept-4-ynoic acid?
The InChIKey is QVNQATASYZYCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(9(11)12)6-5-7-10(2,3)4/h8H,6H2,1-4H3,(H,11,12).
What are the key properties of 2,6,6-trimethylhept-4-ynoic acid?
2,6,6-trimethylhept-4-ynoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylhept-4-ynoic acid is sourced from PubChem (CID 21307528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).