heptahexaconta-1,23,66-triene

C67H130 — CID 57275880

IUPACheptahexaconta-1,23,66-triene
SMILESC=CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C
InChIInChI=1S/C67H130/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4,45,47H,1-2,5-44,46,48-67H2
InChIKeyFFYONPUCTMPUHS-UHFFFAOYSA-N
MW935.78 g/mol
LogP25.71
Rot. Bonds63

About heptahexaconta-1,23,66-triene

heptahexaconta-1,23,66-triene (PubChem CID 57275880) has the molecular formula C67H130 and a molecular weight of 935.78 g/mol. Its IUPAC name is heptahexaconta-1,23,66-triene.

Molecular Properties

Compound Nameheptahexaconta-1,23,66-triene
PubChem CID57275880
Molecular FormulaC67H130
Molecular Weight935.78 g/mol
Exact Mass935.02
IUPAC Nameheptahexaconta-1,23,66-triene
SMILESC=CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C
InChIInChI=1S/C67H130/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4,45,47H,1-2,5-44,46,48-67H2
InChIKeyFFYONPUCTMPUHS-UHFFFAOYSA-N
XLogP25.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds63
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.78
LogP ≤ 525.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(11E)-pentadeca-1,11-diene
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Frequently Asked Questions

What is the IUPAC name of heptahexaconta-1,23,66-triene?
The IUPAC name of heptahexaconta-1,23,66-triene (CID 57275880) is heptahexaconta-1,23,66-triene.
What is the SMILES notation for heptahexaconta-1,23,66-triene?
The canonical SMILES for heptahexaconta-1,23,66-triene is C=CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C.
What is the InChIKey of heptahexaconta-1,23,66-triene?
The InChIKey is FFYONPUCTMPUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H130/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4,45,47H,1-2,5-44,46,48-67H2.
What are the key properties of heptahexaconta-1,23,66-triene?
heptahexaconta-1,23,66-triene has a molecular weight of 935.78 g/mol, XLogP of 25.71, 63 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptahexaconta-1,23,66-triene is sourced from PubChem (CID 57275880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).