dec-9-en-4-ynyl acetate

C12H18O2 — CID 101267064

IUPACdec-9-en-4-ynyl acetate
SMILESC=CCCCC#CCCCOC(C)=O
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3H,1,4-6,9-11H2,2H3
InChIKeyKEJQJBULSTVGST-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds6

About dec-9-en-4-ynyl acetate

dec-9-en-4-ynyl acetate (PubChem CID 101267064) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is dec-9-en-4-ynyl acetate.

Molecular Properties

Compound Namedec-9-en-4-ynyl acetate
PubChem CID101267064
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namedec-9-en-4-ynyl acetate
SMILESC=CCCCC#CCCCOC(C)=O
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3H,1,4-6,9-11H2,2H3
InChIKeyKEJQJBULSTVGST-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Hexenyl Acetate
CID 537536
4-Pentenoic acid butyl ester
CID 140969
4-Pentenyl butyrate
CID 520485
5-Hexenyl butyrate
CID 551419
Tetradec-5-en-8,10,12-triynyl acetate
CID 162941733
Tridec-4-en-7,9,11-triynyl acetate
CID 163082957
(e)-4-Nonenyl acetate
CID 14748846
(z)-4-Nonenyl acetate
CID 14748847
(7E)-7-Dodecen-5-yn-1-ol 1-Acetate
CID 24973765
[(Z)-dodec-7-en-5-ynyl] acetate
CID 134995019
Hex-5-en-2-yl acetate
CID 13333854
6-Heptenyl acetate
CID 537537

Frequently Asked Questions

What is the IUPAC name of dec-9-en-4-ynyl acetate?
The IUPAC name of dec-9-en-4-ynyl acetate (CID 101267064) is dec-9-en-4-ynyl acetate.
What is the SMILES notation for dec-9-en-4-ynyl acetate?
The canonical SMILES for dec-9-en-4-ynyl acetate is C=CCCCC#CCCCOC(C)=O.
What is the InChIKey of dec-9-en-4-ynyl acetate?
The InChIKey is KEJQJBULSTVGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3H,1,4-6,9-11H2,2H3.
What are the key properties of dec-9-en-4-ynyl acetate?
dec-9-en-4-ynyl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-en-4-ynyl acetate is sourced from PubChem (CID 101267064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).