6,6-dideuteriooct-7-ynoic acid

C8H12O2 — CID 168934307

IUPAC6,6-dideuteriooct-7-ynoic acid
SMILES[2H]C([2H])(C#C)CCCCC(=O)O
InChIInChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)/i3D2
InChIKeyWJBHDZBQZOMDFF-SMZGMGDZSA-N
MW142.19 g/mol
LogP1.65
Rot. Bonds5

About 6,6-dideuteriooct-7-ynoic acid

6,6-dideuteriooct-7-ynoic acid (PubChem CID 168934307) has the molecular formula C8H12O2 and a molecular weight of 142.19 g/mol. Its IUPAC name is 6,6-dideuteriooct-7-ynoic acid.

Molecular Properties

Compound Name6,6-dideuteriooct-7-ynoic acid
PubChem CID168934307
Molecular FormulaC8H12O2
Molecular Weight142.19 g/mol
Exact Mass142.10
IUPAC Name6,6-dideuteriooct-7-ynoic acid
SMILES[2H]C([2H])(C#C)CCCCC(=O)O
InChIInChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)/i3D2
InChIKeyWJBHDZBQZOMDFF-SMZGMGDZSA-N
XLogP1.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

heptadec-16-ynoic acid
CID 5312626
triacontanedioic acid
CID 5322010
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of 6,6-dideuteriooct-7-ynoic acid?
The IUPAC name of 6,6-dideuteriooct-7-ynoic acid (CID 168934307) is 6,6-dideuteriooct-7-ynoic acid.
What is the SMILES notation for 6,6-dideuteriooct-7-ynoic acid?
The canonical SMILES for 6,6-dideuteriooct-7-ynoic acid is [2H]C([2H])(C#C)CCCCC(=O)O.
What is the InChIKey of 6,6-dideuteriooct-7-ynoic acid?
The InChIKey is WJBHDZBQZOMDFF-SMZGMGDZSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)/i3D2.
What are the key properties of 6,6-dideuteriooct-7-ynoic acid?
6,6-dideuteriooct-7-ynoic acid has a molecular weight of 142.19 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dideuteriooct-7-ynoic acid is sourced from PubChem (CID 168934307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).