nonadeca-2,4-diynyl formate

C20H32O2 — CID 87556003

IUPACnonadeca-2,4-diynyl formate
SMILESCCCCCCCCCCCCCCC#CC#CCOC=O
InChIInChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21/h20H,2-14,19H2,1H3
InChIKeyXDGRABQSXUQGTD-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.26
Rot. Bonds14

About nonadeca-2,4-diynyl formate

nonadeca-2,4-diynyl formate (PubChem CID 87556003) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is nonadeca-2,4-diynyl formate.

Molecular Properties

Compound Namenonadeca-2,4-diynyl formate
PubChem CID87556003
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namenonadeca-2,4-diynyl formate
SMILESCCCCCCCCCCCCCCC#CC#CCOC=O
InChIInChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21/h20H,2-14,19H2,1H3
InChIKeyXDGRABQSXUQGTD-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.26
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

tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
triaconta-14,16-diynal
CID 54246373
tricosa-2,4-diynal
CID 173210642
tricosa-10,12-diynal
CID 54454154
dodec-7-ynyl formate
CID 91552785
ethyl formate;heptane
CID 159019275
henicosa-2,4,6,8,10,12,14-heptayne
CID 176741061
hept-1-yne;nonadeca-6,8-diyne
CID 91221383
dodeca-2,4-diyn-1-ol
CID 11816199
henicos-8-yne
CID 22224321
docosa-4,6-diynoic acid
CID 155657987
N-ethylicosa-5,7-diyn-1-amine
CID 87662527

Frequently Asked Questions

What is the IUPAC name of nonadeca-2,4-diynyl formate?
The IUPAC name of nonadeca-2,4-diynyl formate (CID 87556003) is nonadeca-2,4-diynyl formate.
What is the SMILES notation for nonadeca-2,4-diynyl formate?
The canonical SMILES for nonadeca-2,4-diynyl formate is CCCCCCCCCCCCCCC#CC#CCOC=O.
What is the InChIKey of nonadeca-2,4-diynyl formate?
The InChIKey is XDGRABQSXUQGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21/h20H,2-14,19H2,1H3.
What are the key properties of nonadeca-2,4-diynyl formate?
nonadeca-2,4-diynyl formate has a molecular weight of 304.47 g/mol, XLogP of 5.26, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadeca-2,4-diynyl formate is sourced from PubChem (CID 87556003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).