7,7-dimethyloct-5-ynoic acid

C10H16O2 — CID 126973766

IUPAC7,7-dimethyloct-5-ynoic acid
SMILESCC(C)(C)C#CCCCC(=O)O
InChIInChI=1S/C10H16O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-5,7H2,1-3H3,(H,11,12)
InChIKeyVSXMUDYLNFPZQW-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds3

About 7,7-dimethyloct-5-ynoic acid

7,7-dimethyloct-5-ynoic acid (PubChem CID 126973766) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 7,7-dimethyloct-5-ynoic acid.

Molecular Properties

Compound Name7,7-dimethyloct-5-ynoic acid
PubChem CID126973766
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name7,7-dimethyloct-5-ynoic acid
SMILESCC(C)(C)C#CCCCC(=O)O
InChIInChI=1S/C10H16O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-5,7H2,1-3H3,(H,11,12)
InChIKeyVSXMUDYLNFPZQW-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.29
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

hexadec-5-ynoic acid
CID 15958429
tetracos-12-ynedioic acid
CID 14631215
9-oxodec-4-ynoic acid
CID 12893740
6-aminohex-5-ynoic acid;hydrochloride
CID 53302039
chloromethane;pentanedioic acid
CID 159659659
icosa-5,11,14-triynoic acid
CID 3082413
non-7-ynoic acid
CID 549239
dodec-6-ynoic acid
CID 5312609
icosa-4,16-diynedioic acid
CID 121000180
tricosa-10,12-diynedioic acid
CID 3516470
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyloct-5-ynoic acid?
The IUPAC name of 7,7-dimethyloct-5-ynoic acid (CID 126973766) is 7,7-dimethyloct-5-ynoic acid.
What is the SMILES notation for 7,7-dimethyloct-5-ynoic acid?
The canonical SMILES for 7,7-dimethyloct-5-ynoic acid is CC(C)(C)C#CCCCC(=O)O.
What is the InChIKey of 7,7-dimethyloct-5-ynoic acid?
The InChIKey is VSXMUDYLNFPZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-5,7H2,1-3H3,(H,11,12).
What are the key properties of 7,7-dimethyloct-5-ynoic acid?
7,7-dimethyloct-5-ynoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyloct-5-ynoic acid is sourced from PubChem (CID 126973766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).