2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole

C27H45NO — CID 102460926

IUPAC2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC1=NCCO1
InChIInChI=1S/C27H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-28-25-26-29-27/h2-12,17-26H2,1H3
InChIKeyXUICPEASQZGKNJ-UHFFFAOYSA-N
MW399.66 g/mol
LogP7.85
Rot. Bonds18

About 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole

2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole (PubChem CID 102460926) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole
PubChem CID102460926
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC Name2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC1=NCCO1
InChIInChI=1S/C27H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-28-25-26-29-27/h2-12,17-26H2,1H3
InChIKeyXUICPEASQZGKNJ-UHFFFAOYSA-N
XLogP7.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 57.85
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

2-nonadecyl-4,5-dihydro-1,3-oxazole
CID 22999535
2-tetradecyl-4,5-dihydro-1,3-oxazole;2-tridecyl-4,5-dihydro-1,3-oxazole
CID 22999547
2-tetradecyl-5,6-dihydro-4H-1,3-oxazine
CID 169221826
2-decyl-5,6-dihydro-4H-1,3-oxazine
CID 169221818
2-docosyl-5,6-dihydro-4H-1,3-oxazine
CID 169221785
2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole
CID 101452817
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
dodeca-2,4-diyn-1-ol
CID 11816199
5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl acetate
CID 102249128
2-dodeca-1,3-diynyl-N,N-dimethylaniline
CID 53247750
heptacosa-13,15-diynylbenzene
CID 175048871
1-iodonona-1,3-diyne
CID 11806932

Frequently Asked Questions

What is the IUPAC name of 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole (CID 102460926) is 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCC#CC#CCCCCCCCCC1=NCCO1.
What is the InChIKey of 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole?
The InChIKey is XUICPEASQZGKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-28-25-26-29-27/h2-12,17-26H2,1H3.
What are the key properties of 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole?
2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole has a molecular weight of 399.66 g/mol, XLogP of 7.85, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102460926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).