pent-2-ynyl acetate

C7H10O2 — CID 11062392

IUPACpent-2-ynyl acetate
SMILESCCC#CCOC(C)=O
InChIInChI=1S/C7H10O2/c1-3-4-5-6-9-7(2)8/h3,6H2,1-2H3
InChIKeyDCLAMQJBYLXERL-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.96
Rot. Bonds1

About pent-2-ynyl acetate

pent-2-ynyl acetate (PubChem CID 11062392) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is pent-2-ynyl acetate.

Molecular Properties

Compound Namepent-2-ynyl acetate
PubChem CID11062392
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Namepent-2-ynyl acetate
SMILESCCC#CCOC(C)=O
InChIInChI=1S/C7H10O2/c1-3-4-5-6-9-7(2)8/h3,6H2,1-2H3
InChIKeyDCLAMQJBYLXERL-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-acetyloxyocta-2,6-diynyl acetate
CID 12635233
5-acetyloxypent-3-ynyl acetate
CID 58361952
hex-3-ynyl acetate
CID 11622344
butane-2,3-dione;5-oxohex-2-ynyl acetate
CID 5314359
[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
CID 100932596
3-oxo-3-pent-2-ynoxypropanoic acid
CID 139797532
prop-2-ynyl acetate
CID 101079609
6-acetyloxyhex-4-yne-1-sulfonic acid
CID 5114331
methyl 5-acetyloxy-2,2-diethylpent-3-ynoate
CID 16638759
carbon dioxide;ethyl acetate
CID 86667926
3-(1-hydroxycyclopentyl)prop-2-ynyl acetate
CID 102086962
5-trimethylsilylhept-6-en-2-ynyl acetate
CID 10864132

Frequently Asked Questions

What is the IUPAC name of pent-2-ynyl acetate?
The IUPAC name of pent-2-ynyl acetate (CID 11062392) is pent-2-ynyl acetate.
What is the SMILES notation for pent-2-ynyl acetate?
The canonical SMILES for pent-2-ynyl acetate is CCC#CCOC(C)=O.
What is the InChIKey of pent-2-ynyl acetate?
The InChIKey is DCLAMQJBYLXERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-4-5-6-9-7(2)8/h3,6H2,1-2H3.
What are the key properties of pent-2-ynyl acetate?
pent-2-ynyl acetate has a molecular weight of 126.15 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-ynyl acetate is sourced from PubChem (CID 11062392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).