[(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate

C15H22O4 — CID 10563702

IUPAC[(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](CC#CCCCC)OC(C)=O
InChIInChI=1S/C15H22O4/c1-5-7-8-9-10-11-15(19-13(4)17)14(6-2)18-12(3)16/h6,14-15H,2,5,7-8,11H2,1,3-4H3/t14-,15-/m0/s1
InChIKeyWFPCMISAQSANQU-GJZGRUSLSA-N
MW266.34 g/mol
LogP2.62
Rot. Bonds7

About [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate

[(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate (PubChem CID 10563702) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate
PubChem CID10563702
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](CC#CCCCC)OC(C)=O
InChIInChI=1S/C15H22O4/c1-5-7-8-9-10-11-15(19-13(4)17)14(6-2)18-12(3)16/h6,14-15H,2,5,7-8,11H2,1,3-4H3/t14-,15-/m0/s1
InChIKeyWFPCMISAQSANQU-GJZGRUSLSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate?
The IUPAC name of [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate (CID 10563702) is [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate?
The canonical SMILES for [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate is C=C[C@H](OC(C)=O)[C@H](CC#CCCCC)OC(C)=O.
What is the InChIKey of [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate?
The InChIKey is WFPCMISAQSANQU-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-7-8-9-10-11-15(19-13(4)17)14(6-2)18-12(3)16/h6,14-15H,2,5,7-8,11H2,1,3-4H3/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate?
[(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate has a molecular weight of 266.34 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate is sourced from PubChem (CID 10563702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).