2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate

C13H18O2 — CID 102082345

IUPAC2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate
SMILESC=CCCC(C)(C#CC(=C)C)OC(C)=O
InChIInChI=1S/C13H18O2/c1-6-7-9-13(5,15-12(4)14)10-8-11(2)3/h6H,1-2,7,9H2,3-5H3
InChIKeyUNUHDNKVWJOXPD-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.85
Rot. Bonds4

About 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate

2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate (PubChem CID 102082345) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate.

Molecular Properties

Compound Name2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate
PubChem CID102082345
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate
SMILESC=CCCC(C)(C#CC(=C)C)OC(C)=O
InChIInChI=1S/C13H18O2/c1-6-7-9-13(5,15-12(4)14)10-8-11(2)3/h6H,1-2,7,9H2,3-5H3
InChIKeyUNUHDNKVWJOXPD-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.85
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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Related Compounds

6-Octen-1-yn-3-ol, 3,7-dimethyl-, 3-acetate
CID 119866
3,7,11-Trimethyldodeca-6,10-dien-1-yn-3-yl acetate
CID 6365959
6-Octen-1-yn-3-ol, 3,7-dimethyl-, 3-propanoate
CID 103393
[(3R)-3,7-dimethyloct-6-en-1-yn-3-yl] acetate
CID 1783961
(4-Ethynyl-6,6-dimethylocta-1,7-dien-4-yl) acetate
CID 11183612
4-Methyloct-7-en-2-yn-4-yl prop-2-enoate
CID 85821129
2-Methylnona-1,8-dien-3-yn-5-yl acetate
CID 102082344
2,5,9-Trimethyldeca-1,8-dien-3-yn-5-yl acetate
CID 102082346
2,7,7-Trimethylnona-1,8-dien-3-yn-5-yl acetate
CID 102082347
[(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate
CID 102168244
3-Methylnon-8-en-1-yn-3-yl acetate
CID 122395883
2,5-Dimethyldeca-1,9-dien-3-yn-5-yl acetate
CID 166437068

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate?
The IUPAC name of 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate (CID 102082345) is 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate.
What is the SMILES notation for 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate?
The canonical SMILES for 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate is C=CCCC(C)(C#CC(=C)C)OC(C)=O.
What is the InChIKey of 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate?
The InChIKey is UNUHDNKVWJOXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-6-7-9-13(5,15-12(4)14)10-8-11(2)3/h6H,1-2,7,9H2,3-5H3.
What are the key properties of 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate?
2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate has a molecular weight of 206.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylnona-1,8-dien-3-yn-5-yl acetate is sourced from PubChem (CID 102082345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).