pentacosa-1,2-diene

C25H48 — CID 91256364

IUPACpentacosa-1,2-diene
SMILESC=C=CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h5H,1,4,6-25H2,2H3
InChIKeyNAGMPCDKINACBF-UHFFFAOYSA-N
MW348.66 g/mol
LogP9.54
Rot. Bonds21

About pentacosa-1,2-diene

pentacosa-1,2-diene (PubChem CID 91256364) has the molecular formula C25H48 and a molecular weight of 348.66 g/mol. Its IUPAC name is pentacosa-1,2-diene.

Molecular Properties

Compound Namepentacosa-1,2-diene
PubChem CID91256364
Molecular FormulaC25H48
Molecular Weight348.66 g/mol
Exact Mass348.38
IUPAC Namepentacosa-1,2-diene
SMILESC=C=CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h5H,1,4,6-25H2,2H3
InChIKeyNAGMPCDKINACBF-UHFFFAOYSA-N
XLogP9.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.66
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

docosa-1,2-diene
CID 90871698
13-ethylhexacosa-1,2-diene
CID 91273898
19-methyltricosa-1,2-diene
CID 91801678
(11Z,14Z)-octadeca-1,2,11,14-tetraene
CID 157049170
pentacosa-12,13-diene
CID 174365678
octadeca-5,6-diene
CID 141110817
undeca-1,2,9-triene
CID 140993740
undeca-1,2,7-triene
CID 174048699
dodec-1-ene-1-thione
CID 88799346
nonadec-1-ene-1-thione
CID 90728501
bis(dec-1-ene);nonadeca-9,10-diene
CID 91436837
dodeca-3,4-diene
CID 91492112

Frequently Asked Questions

What is the IUPAC name of pentacosa-1,2-diene?
The IUPAC name of pentacosa-1,2-diene (CID 91256364) is pentacosa-1,2-diene.
What is the SMILES notation for pentacosa-1,2-diene?
The canonical SMILES for pentacosa-1,2-diene is C=C=CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of pentacosa-1,2-diene?
The InChIKey is NAGMPCDKINACBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h5H,1,4,6-25H2,2H3.
What are the key properties of pentacosa-1,2-diene?
pentacosa-1,2-diene has a molecular weight of 348.66 g/mol, XLogP of 9.54, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosa-1,2-diene is sourced from PubChem (CID 91256364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).