3,7-dimethylocta-1,3,5,7-tetraenyl acetate

C12H16O2 — CID 155908356

IUPAC3,7-dimethylocta-1,3,5,7-tetraenyl acetate
SMILESC=C(C)C=CC=C(C)C=COC(C)=O
InChIInChI=1S/C12H16O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h5-9H,1H2,2-4H3
InChIKeyRYVXRHRZBWBWBB-UHFFFAOYSA-N
MW192.26 g/mol
LogP3.14
Rot. Bonds4

About 3,7-dimethylocta-1,3,5,7-tetraenyl acetate

3,7-dimethylocta-1,3,5,7-tetraenyl acetate (PubChem CID 155908356) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3,7-dimethylocta-1,3,5,7-tetraenyl acetate.

Molecular Properties

Compound Name3,7-dimethylocta-1,3,5,7-tetraenyl acetate
PubChem CID155908356
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3,7-dimethylocta-1,3,5,7-tetraenyl acetate
SMILESC=C(C)C=CC=C(C)C=COC(C)=O
InChIInChI=1S/C12H16O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h5-9H,1H2,2-4H3
InChIKeyRYVXRHRZBWBWBB-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,3,5,7-tetraenyl acetate?
The IUPAC name of 3,7-dimethylocta-1,3,5,7-tetraenyl acetate (CID 155908356) is 3,7-dimethylocta-1,3,5,7-tetraenyl acetate.
What is the SMILES notation for 3,7-dimethylocta-1,3,5,7-tetraenyl acetate?
The canonical SMILES for 3,7-dimethylocta-1,3,5,7-tetraenyl acetate is C=C(C)C=CC=C(C)C=COC(C)=O.
What is the InChIKey of 3,7-dimethylocta-1,3,5,7-tetraenyl acetate?
The InChIKey is RYVXRHRZBWBWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h5-9H,1H2,2-4H3.
What are the key properties of 3,7-dimethylocta-1,3,5,7-tetraenyl acetate?
3,7-dimethylocta-1,3,5,7-tetraenyl acetate has a molecular weight of 192.26 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,3,5,7-tetraenyl acetate is sourced from PubChem (CID 155908356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).