3,7-dimethylocta-2,6-dienoate

C10H15O2- — CID 6995517

IUPAC3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCCC(C)=CC(=O)[O-]
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1
InChIKeyZHYZQXUYZJNEHD-UHFFFAOYSA-M
MW167.23 g/mol
LogP1.43
Rot. Bonds4

About 3,7-dimethylocta-2,6-dienoate

3,7-dimethylocta-2,6-dienoate (PubChem CID 6995517) has the molecular formula C10H15O2- and a molecular weight of 167.23 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienoate
PubChem CID6995517
Molecular FormulaC10H15O2-
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCCC(C)=CC(=O)[O-]
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1
InChIKeyZHYZQXUYZJNEHD-UHFFFAOYSA-M
XLogP1.43
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienoate (CID 6995517) is 3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienoate is CC(C)=CCCC(C)=CC(=O)[O-].
What is the InChIKey of 3,7-dimethylocta-2,6-dienoate?
The InChIKey is ZHYZQXUYZJNEHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 3,7-dimethylocta-2,6-dienoate?
3,7-dimethylocta-2,6-dienoate has a molecular weight of 167.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 6995517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).