pentacosa-12,13-diene

C25H48 — CID 174365678

IUPACpentacosa-12,13-diene
SMILESCCCCCCCCCCCC=C=CCCCCCCCCCCC
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/h23-24H,3-22H2,1-2H3
InChIKeyIQXQOVOJELPNGN-UHFFFAOYSA-N
MW348.66 g/mol
LogP9.54
Rot. Bonds20

About pentacosa-12,13-diene

pentacosa-12,13-diene (PubChem CID 174365678) has the molecular formula C25H48 and a molecular weight of 348.66 g/mol. Its IUPAC name is pentacosa-12,13-diene.

Molecular Properties

Compound Namepentacosa-12,13-diene
PubChem CID174365678
Molecular FormulaC25H48
Molecular Weight348.66 g/mol
Exact Mass348.38
IUPAC Namepentacosa-12,13-diene
SMILESCCCCCCCCCCCC=C=CCCCCCCCCCCC
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/h23-24H,3-22H2,1-2H3
InChIKeyIQXQOVOJELPNGN-UHFFFAOYSA-N
XLogP9.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
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

octadeca-5,6-diene
CID 141110817
dodeca-3,4-diene
CID 91492112
octadeca-2,3-dien-1-ol
CID 138969077
bis(dec-1-ene);nonadeca-9,10-diene
CID 91436837
heptatriaconta-15,18,19-triene
CID 57100861
pentadeca-1,4,5-triene
CID 174394424
dodeca-4,5-dienenitrile
CID 121006720
2,2-dimethyltrideca-3,4-diene
CID 134994881
dodeca-2,3-dienal
CID 11810769
tetradeca-2,3-dienal
CID 25179784
pentacosa-2,3-dienenitrile
CID 175148775
pentacosa-1,2-diene
CID 91256364

Frequently Asked Questions

What is the IUPAC name of pentacosa-12,13-diene?
The IUPAC name of pentacosa-12,13-diene (CID 174365678) is pentacosa-12,13-diene.
What is the SMILES notation for pentacosa-12,13-diene?
The canonical SMILES for pentacosa-12,13-diene is CCCCCCCCCCCC=C=CCCCCCCCCCCC.
What is the InChIKey of pentacosa-12,13-diene?
The InChIKey is IQXQOVOJELPNGN-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/h23-24H,3-22H2,1-2H3.
What are the key properties of pentacosa-12,13-diene?
pentacosa-12,13-diene has a molecular weight of 348.66 g/mol, XLogP of 9.54, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosa-12,13-diene is sourced from PubChem (CID 174365678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).