[(5R)-undec-1-en-6-yn-5-yl] acetate

C13H20O2 — CID 135042539

IUPAC[(5R)-undec-1-en-6-yn-5-yl] acetate
SMILESC=CCC[C@H](C#CCCCC)OC(C)=O
InChIInChI=1S/C13H20O2/c1-4-6-8-9-11-13(10-7-5-2)15-12(3)14/h5,13H,2,4,6-8,10H2,1,3H3/t13-/m1/s1
InChIKeyASRCHRFBLMGCPO-CYBMUJFWSA-N
MW208.30 g/mol
LogP3.08
Rot. Bonds6

About [(5R)-undec-1-en-6-yn-5-yl] acetate

[(5R)-undec-1-en-6-yn-5-yl] acetate (PubChem CID 135042539) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(5R)-undec-1-en-6-yn-5-yl] acetate.

Molecular Properties

Compound Name[(5R)-undec-1-en-6-yn-5-yl] acetate
PubChem CID135042539
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(5R)-undec-1-en-6-yn-5-yl] acetate
SMILESC=CCC[C@H](C#CCCCC)OC(C)=O
InChIInChI=1S/C13H20O2/c1-4-6-8-9-11-13(10-7-5-2)15-12(3)14/h5,13H,2,4,6-8,10H2,1,3H3/t13-/m1/s1
InChIKeyASRCHRFBLMGCPO-CYBMUJFWSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.08
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

[(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate
CID 162878822
Tridec-4-en-7,9,11-triynyl acetate
CID 163082957
3-Acetoxy-5-hexene
CID 10953619
1,6-Heptadien-4-ol, acetate
CID 18541556
(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
Oct-3-enoic acid, hex-4-yn-3-yl ester
CID 91697625
(S)-hept-6-en-3-yl acetate
CID 10012140
Hept-6-en-1-yn-3-yl acetate
CID 11446449
ethyl (4R)-4-hydroxyoct-7-en-2-ynoate
CID 11788647
1-Acetoxy-5-hexen-2-yne
CID 13709144

Frequently Asked Questions

What is the IUPAC name of [(5R)-undec-1-en-6-yn-5-yl] acetate?
The IUPAC name of [(5R)-undec-1-en-6-yn-5-yl] acetate (CID 135042539) is [(5R)-undec-1-en-6-yn-5-yl] acetate.
What is the SMILES notation for [(5R)-undec-1-en-6-yn-5-yl] acetate?
The canonical SMILES for [(5R)-undec-1-en-6-yn-5-yl] acetate is C=CCC[C@H](C#CCCCC)OC(C)=O.
What is the InChIKey of [(5R)-undec-1-en-6-yn-5-yl] acetate?
The InChIKey is ASRCHRFBLMGCPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-6-8-9-11-13(10-7-5-2)15-12(3)14/h5,13H,2,4,6-8,10H2,1,3H3/t13-/m1/s1.
What are the key properties of [(5R)-undec-1-en-6-yn-5-yl] acetate?
[(5R)-undec-1-en-6-yn-5-yl] acetate has a molecular weight of 208.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-undec-1-en-6-yn-5-yl] acetate is sourced from PubChem (CID 135042539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).