3-ethenyl-3,7-dimethyloct-6-enoic acid

C12H20O2 — CID 13128171

IUPAC3-ethenyl-3,7-dimethyloct-6-enoic acid
SMILESC=CC(C)(CCC=C(C)C)CC(=O)O
InChIInChI=1S/C12H20O2/c1-5-12(4,9-11(13)14)8-6-7-10(2)3/h5,7H,1,6,8-9H2,2-4H3,(H,13,14)
InChIKeyLVUOVZBYBQSRKR-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.40
Rot. Bonds6

About 3-ethenyl-3,7-dimethyloct-6-enoic acid

3-ethenyl-3,7-dimethyloct-6-enoic acid (PubChem CID 13128171) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-ethenyl-3,7-dimethyloct-6-enoic acid.

Molecular Properties

Compound Name3-ethenyl-3,7-dimethyloct-6-enoic acid
PubChem CID13128171
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-ethenyl-3,7-dimethyloct-6-enoic acid
SMILESC=CC(C)(CCC=C(C)C)CC(=O)O
InChIInChI=1S/C12H20O2/c1-5-12(4,9-11(13)14)8-6-7-10(2)3/h5,7H,1,6,8-9H2,2-4H3,(H,13,14)
InChIKeyLVUOVZBYBQSRKR-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3,7-dimethyloct-6-enoic acid?
The IUPAC name of 3-ethenyl-3,7-dimethyloct-6-enoic acid (CID 13128171) is 3-ethenyl-3,7-dimethyloct-6-enoic acid.
What is the SMILES notation for 3-ethenyl-3,7-dimethyloct-6-enoic acid?
The canonical SMILES for 3-ethenyl-3,7-dimethyloct-6-enoic acid is C=CC(C)(CCC=C(C)C)CC(=O)O.
What is the InChIKey of 3-ethenyl-3,7-dimethyloct-6-enoic acid?
The InChIKey is LVUOVZBYBQSRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-12(4,9-11(13)14)8-6-7-10(2)3/h5,7H,1,6,8-9H2,2-4H3,(H,13,14).
What are the key properties of 3-ethenyl-3,7-dimethyloct-6-enoic acid?
3-ethenyl-3,7-dimethyloct-6-enoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3,7-dimethyloct-6-enoic acid is sourced from PubChem (CID 13128171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).