oct-3-ynyl pentanoate

C13H22O2 — CID 175496394

IUPACoct-3-ynyl pentanoate
SMILESCCCCC#CCCOC(=O)CCCC
InChIInChI=1S/C13H22O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-7,10-12H2,1-2H3
InChIKeySUMXWJGKANQIBL-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.30
Rot. Bonds7

About oct-3-ynyl pentanoate

oct-3-ynyl pentanoate (PubChem CID 175496394) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is oct-3-ynyl pentanoate.

Molecular Properties

Compound Nameoct-3-ynyl pentanoate
PubChem CID175496394
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameoct-3-ynyl pentanoate
SMILESCCCCC#CCCOC(=O)CCCC
InChIInChI=1S/C13H22O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-7,10-12H2,1-2H3
InChIKeySUMXWJGKANQIBL-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.30
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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Related Compounds

non-3-ynyl 8-bromooctanoate
CID 164551867
oct-3-ynyl 2-bromoacetate
CID 54084086
hept-2-ynyl hexanoate
CID 175496353
bismuthane;propyl pentanoate
CID 174550006
ethyl undec-5-ynoate
CID 135056494
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
nonyl pentanoate
CID 568602
5-O-dodec-9-ynyl 1-O-propyl pentanedioate
CID 91708269
bis(hepta-3,5-diynyl) hexanedioate
CID 102451688
pentyl hexanoate
CID 10886
dibutyl heptadecanedioate
CID 87117348
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413

Frequently Asked Questions

What is the IUPAC name of oct-3-ynyl pentanoate?
The IUPAC name of oct-3-ynyl pentanoate (CID 175496394) is oct-3-ynyl pentanoate.
What is the SMILES notation for oct-3-ynyl pentanoate?
The canonical SMILES for oct-3-ynyl pentanoate is CCCCC#CCCOC(=O)CCCC.
What is the InChIKey of oct-3-ynyl pentanoate?
The InChIKey is SUMXWJGKANQIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-7,10-12H2,1-2H3.
What are the key properties of oct-3-ynyl pentanoate?
oct-3-ynyl pentanoate has a molecular weight of 210.32 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-3-ynyl pentanoate is sourced from PubChem (CID 175496394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).