undec-1-en-3-yl acetate

C13H24O2 — CID 3023472

IUPACundec-1-en-3-yl acetate
SMILESC=CC(CCCCCCCC)OC(C)=O
InChIInChI=1S/C13H24O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5,13H,2,4,6-11H2,1,3H3
InChIKeyKQQKISBWTDGYIM-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.85
Rot. Bonds9

About undec-1-en-3-yl acetate

undec-1-en-3-yl acetate (PubChem CID 3023472) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is undec-1-en-3-yl acetate.

Molecular Properties

Compound Nameundec-1-en-3-yl acetate
PubChem CID3023472
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameundec-1-en-3-yl acetate
SMILESC=CC(CCCCCCCC)OC(C)=O
InChIInChI=1S/C13H24O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5,13H,2,4,6-11H2,1,3H3
InChIKeyKQQKISBWTDGYIM-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.85
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'}

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Related Compounds

[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
dodeca-1,3-dien-5-yl acetate
CID 90996679
[(3S)-14-oxotetradec-1-en-3-yl] acetate
CID 102173042
6-iodohex-1-en-3-yl acetate
CID 10858470
[(E)-dec-2-en-4-yl] acetate
CID 13351016
oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995
[(3S)-dec-1-en-3-yl] (E)-but-2-enoate
CID 102131793
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
[11-(methoxyamino)-11-oxoundec-1-en-3-yl] acetate
CID 134963865
7-oxohept-1-en-3-yl acetate
CID 11052076
[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
CID 14535361
[(3R)-pent-1-en-3-yl] acetate
CID 92859949

Frequently Asked Questions

What is the IUPAC name of undec-1-en-3-yl acetate?
The IUPAC name of undec-1-en-3-yl acetate (CID 3023472) is undec-1-en-3-yl acetate.
What is the SMILES notation for undec-1-en-3-yl acetate?
The canonical SMILES for undec-1-en-3-yl acetate is C=CC(CCCCCCCC)OC(C)=O.
What is the InChIKey of undec-1-en-3-yl acetate?
The InChIKey is KQQKISBWTDGYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5,13H,2,4,6-11H2,1,3H3.
What are the key properties of undec-1-en-3-yl acetate?
undec-1-en-3-yl acetate has a molecular weight of 212.33 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undec-1-en-3-yl acetate is sourced from PubChem (CID 3023472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).