(4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate

C14H20O2 — CID 11183612

IUPAC(4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate
SMILESC#CC(CC=C)(CC(C)(C)C=C)OC(C)=O
InChIInChI=1S/C14H20O2/c1-7-10-14(9-3,16-12(4)15)11-13(5,6)8-2/h3,7-8H,1-2,10-11H2,4-6H3
InChIKeyMWEPXMZGDHSSSU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.10
Rot. Bonds6

About (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate

(4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate (PubChem CID 11183612) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate.

Molecular Properties

Compound Name(4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate
PubChem CID11183612
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate
SMILESC#CC(CC=C)(CC(C)(C)C=C)OC(C)=O
InChIInChI=1S/C14H20O2/c1-7-10-14(9-3,16-12(4)15)11-13(5,6)8-2/h3,7-8H,1-2,10-11H2,4-6H3
InChIKeyMWEPXMZGDHSSSU-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate?
The IUPAC name of (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate (CID 11183612) is (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate.
What is the SMILES notation for (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate?
The canonical SMILES for (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate is C#CC(CC=C)(CC(C)(C)C=C)OC(C)=O.
What is the InChIKey of (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate?
The InChIKey is MWEPXMZGDHSSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-7-10-14(9-3,16-12(4)15)11-13(5,6)8-2/h3,7-8H,1-2,10-11H2,4-6H3.
What are the key properties of (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate?
(4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate has a molecular weight of 220.31 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 (4-ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate is sourced from PubChem (CID 11183612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).