2,6-dimethylocta-1,7-dien-3-yl acetate

C12H20O2 — CID 521972

IUPAC2,6-dimethylocta-1,7-dien-3-yl acetate
SMILESC=CC(C)CCC(OC(C)=O)C(=C)C
InChIInChI=1S/C12H20O2/c1-6-10(4)7-8-12(9(2)3)14-11(5)13/h6,10,12H,1-2,7-8H2,3-5H3
InChIKeyATOCHKMVAHBPNF-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds6

About 2,6-dimethylocta-1,7-dien-3-yl acetate

2,6-dimethylocta-1,7-dien-3-yl acetate (PubChem CID 521972) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2,6-dimethylocta-1,7-dien-3-yl acetate.

Molecular Properties

Compound Name2,6-dimethylocta-1,7-dien-3-yl acetate
PubChem CID521972
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2,6-dimethylocta-1,7-dien-3-yl acetate
SMILESC=CC(C)CCC(OC(C)=O)C(=C)C
InChIInChI=1S/C12H20O2/c1-6-10(4)7-8-12(9(2)3)14-11(5)13/h6,10,12H,1-2,7-8H2,3-5H3
InChIKeyATOCHKMVAHBPNF-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,6-dimethylocta-1,7-dien-3-yl acetate?
The IUPAC name of 2,6-dimethylocta-1,7-dien-3-yl acetate (CID 521972) is 2,6-dimethylocta-1,7-dien-3-yl acetate.
What is the SMILES notation for 2,6-dimethylocta-1,7-dien-3-yl acetate?
The canonical SMILES for 2,6-dimethylocta-1,7-dien-3-yl acetate is C=CC(C)CCC(OC(C)=O)C(=C)C.
What is the InChIKey of 2,6-dimethylocta-1,7-dien-3-yl acetate?
The InChIKey is ATOCHKMVAHBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-10(4)7-8-12(9(2)3)14-11(5)13/h6,10,12H,1-2,7-8H2,3-5H3.
What are the key properties of 2,6-dimethylocta-1,7-dien-3-yl acetate?
2,6-dimethylocta-1,7-dien-3-yl acetate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylocta-1,7-dien-3-yl acetate is sourced from PubChem (CID 521972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).