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

C12H16O2 — CID 102082344

IUPAC2-methylnona-1,8-dien-3-yn-5-yl acetate
SMILESC=CCCC(C#CC(=C)C)OC(C)=O
InChIInChI=1S/C12H16O2/c1-5-6-7-12(14-11(4)13)9-8-10(2)3/h5,12H,1-2,6-7H2,3-4H3
InChIKeyVOOJXNXKKLAFDX-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds4

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

2-methylnona-1,8-dien-3-yn-5-yl acetate (PubChem CID 102082344) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-methylnona-1,8-dien-3-yn-5-yl acetate.

Molecular Properties

Compound Name2-methylnona-1,8-dien-3-yn-5-yl acetate
PubChem CID102082344
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-methylnona-1,8-dien-3-yn-5-yl acetate
SMILESC=CCCC(C#CC(=C)C)OC(C)=O
InChIInChI=1S/C12H16O2/c1-5-6-7-12(14-11(4)13)9-8-10(2)3/h5,12H,1-2,6-7H2,3-4H3
InChIKeyVOOJXNXKKLAFDX-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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

Hex-5-en-2-yl acetate
CID 13333854
(S)-hept-6-en-3-yl acetate
CID 10012140
Hept-6-en-1-yn-3-yl acetate
CID 11446449
1-(Cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate
CID 16680467
[(2R)-hex-5-en-2-yl] acetate
CID 46237776
8-Methylnona-6,7-dien-3-yl acetate
CID 70678378
7-Methylocta-5,6-dien-2-yl acetate
CID 70678387
Dec-9-en-4-ynyl acetate
CID 101267064
5,5-Dimethylhept-6-en-1-yn-3-yl acetate
CID 102073465
2,5-Dimethylnona-1,8-dien-3-yn-5-yl acetate
CID 102082345
2,7,7-Trimethylnona-1,8-dien-3-yn-5-yl acetate
CID 102082347
[(2S)-7-methylocta-5,6-dien-2-yl] acetate
CID 102448577

Frequently Asked Questions

What is the IUPAC name of 2-methylnona-1,8-dien-3-yn-5-yl acetate?
The IUPAC name of 2-methylnona-1,8-dien-3-yn-5-yl acetate (CID 102082344) is 2-methylnona-1,8-dien-3-yn-5-yl acetate.
What is the SMILES notation for 2-methylnona-1,8-dien-3-yn-5-yl acetate?
The canonical SMILES for 2-methylnona-1,8-dien-3-yn-5-yl acetate is C=CCCC(C#CC(=C)C)OC(C)=O.
What is the InChIKey of 2-methylnona-1,8-dien-3-yn-5-yl acetate?
The InChIKey is VOOJXNXKKLAFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-6-7-12(14-11(4)13)9-8-10(2)3/h5,12H,1-2,6-7H2,3-4H3.
What are the key properties of 2-methylnona-1,8-dien-3-yn-5-yl acetate?
2-methylnona-1,8-dien-3-yn-5-yl acetate has a molecular weight of 192.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnona-1,8-dien-3-yn-5-yl acetate is sourced from PubChem (CID 102082344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).