dec-5-ynyl acetate

C12H20O2 — CID 15918016

IUPACdec-5-ynyl acetate
SMILESCCCCC#CCCCCOC(C)=O
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-5,8-11H2,1-2H3
InChIKeyKGRCAMKVYBXORP-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds6

About dec-5-ynyl acetate

dec-5-ynyl acetate (PubChem CID 15918016) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is dec-5-ynyl acetate.

Molecular Properties

Compound Namedec-5-ynyl acetate
PubChem CID15918016
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namedec-5-ynyl acetate
SMILESCCCCC#CCCCCOC(C)=O
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-5,8-11H2,1-2H3
InChIKeyKGRCAMKVYBXORP-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dec-5-ynyl acetate?
The IUPAC name of dec-5-ynyl acetate (CID 15918016) is dec-5-ynyl acetate.
What is the SMILES notation for dec-5-ynyl acetate?
The canonical SMILES for dec-5-ynyl acetate is CCCCC#CCCCCOC(C)=O.
What is the InChIKey of dec-5-ynyl acetate?
The InChIKey is KGRCAMKVYBXORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-5,8-11H2,1-2H3.
What are the key properties of dec-5-ynyl acetate?
dec-5-ynyl acetate has a molecular weight of 196.29 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dec-5-ynyl acetate is sourced from PubChem (CID 15918016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).