dodec-7-ynyl formate

C13H22O2 — CID 91552785

IUPACdodec-7-ynyl formate
SMILESCCCCC#CCCCCCCOC=O
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h13H,2-4,7-12H2,1H3
InChIKeyKWNJRYXXKKVOMQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.30
Rot. Bonds9

About dodec-7-ynyl formate

dodec-7-ynyl formate (PubChem CID 91552785) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is dodec-7-ynyl formate.

Molecular Properties

Compound Namedodec-7-ynyl formate
PubChem CID91552785
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namedodec-7-ynyl formate
SMILESCCCCC#CCCCCCCOC=O
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h13H,2-4,7-12H2,1H3
InChIKeyKWNJRYXXKKVOMQ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hexacosyl formate
CID 87446465
decyl formate;hydrochloride
CID 174405844
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CID 162323226
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CID 173073840
nonadeca-2,4-diynyl formate
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acetic acid;formic acid;hexadecyl formate
CID 173191278
henicos-8-yne
CID 22224321
11-hydroxyheptadecyl formate
CID 135177819
13-[butyl(ethyl)amino]tridecyl formate
CID 87852279
3-(butylamino)propyl formate
CID 87316464
pentadec-4-ynal
CID 15530597
1-oct-3-ynoxynonane
CID 175464713

Frequently Asked Questions

What is the IUPAC name of dodec-7-ynyl formate?
The IUPAC name of dodec-7-ynyl formate (CID 91552785) is dodec-7-ynyl formate.
What is the SMILES notation for dodec-7-ynyl formate?
The canonical SMILES for dodec-7-ynyl formate is CCCCC#CCCCCCCOC=O.
What is the InChIKey of dodec-7-ynyl formate?
The InChIKey is KWNJRYXXKKVOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h13H,2-4,7-12H2,1H3.
What are the key properties of dodec-7-ynyl formate?
dodec-7-ynyl formate has a molecular weight of 210.32 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-7-ynyl formate is sourced from PubChem (CID 91552785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).