(22E)-heptatetraconta-22,24-diene

C47H92 — CID 56629131

IUPAC(22E)-heptatetraconta-22,24-diene
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C=CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H92/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,45-47H,3-42,44H2,1-2H3/b45-43+,47-46?
InChIKeyBGJNHQOKFXODEU-BYWAZVHASA-N
MW657.25 g/mol
LogP18.13
Rot. Bonds42

About (22E)-heptatetraconta-22,24-diene

(22E)-heptatetraconta-22,24-diene (PubChem CID 56629131) has the molecular formula C47H92 and a molecular weight of 657.25 g/mol. Its IUPAC name is (22E)-heptatetraconta-22,24-diene.

Molecular Properties

Compound Name(22E)-heptatetraconta-22,24-diene
PubChem CID56629131
Molecular FormulaC47H92
Molecular Weight657.25 g/mol
Exact Mass656.72
IUPAC Name(22E)-heptatetraconta-22,24-diene
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C=CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H92/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,45-47H,3-42,44H2,1-2H3/b45-43+,47-46?
InChIKeyBGJNHQOKFXODEU-BYWAZVHASA-N
XLogP18.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.25
LogP ≤ 518.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(6E)-octadeca-4,6-diene
CID 173243345
(4E,6E)-1-chlorohexadeca-4,6-diene
CID 132820251
(4E,6E)-pentacosa-4,6-dien-1-ol
CID 118460624
pentadeca-5,7-dien-1-ol
CID 91447211
(1E,3E)-1-chlorododeca-1,3-diene
CID 15469424
1-bromooctadeca-2,4-diene
CID 139683748
1-iodotetradeca-3,5-diene
CID 168861549
pentacosa-3,9,11,15-tetraene
CID 141068852
tetradeca-1,3-dien-1-ol
CID 73437176
(10E,12Z)-octadeca-10,12-dien-1-ol
CID 11601413

Frequently Asked Questions

What is the IUPAC name of (22E)-heptatetraconta-22,24-diene?
The IUPAC name of (22E)-heptatetraconta-22,24-diene (CID 56629131) is (22E)-heptatetraconta-22,24-diene.
What is the SMILES notation for (22E)-heptatetraconta-22,24-diene?
The canonical SMILES for (22E)-heptatetraconta-22,24-diene is CCCCCCCCCCCCCCCCCCCCC/C=C/C=CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (22E)-heptatetraconta-22,24-diene?
The InChIKey is BGJNHQOKFXODEU-BYWAZVHASA-N. The full InChI is InChI=1S/C47H92/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,45-47H,3-42,44H2,1-2H3/b45-43+,47-46?.
What are the key properties of (22E)-heptatetraconta-22,24-diene?
(22E)-heptatetraconta-22,24-diene has a molecular weight of 657.25 g/mol, XLogP of 18.13, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (22E)-heptatetraconta-22,24-diene is sourced from PubChem (CID 56629131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).