hexacont-21-ene

C60H120 — CID 54293076

IUPAChexacont-21-ene
SMILESCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H120/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,43H,3-40,42,44-60H2,1-2H3
InChIKeyRYWOCDAQQDPRCN-UHFFFAOYSA-N
MW841.62 g/mol
LogP23.43
Rot. Bonds56

About hexacont-21-ene

hexacont-21-ene (PubChem CID 54293076) has the molecular formula C60H120 and a molecular weight of 841.62 g/mol. Its IUPAC name is hexacont-21-ene.

Molecular Properties

Compound Namehexacont-21-ene
PubChem CID54293076
Molecular FormulaC60H120
Molecular Weight841.62 g/mol
Exact Mass840.94
IUPAC Namehexacont-21-ene
SMILESCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H120/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,43H,3-40,42,44-60H2,1-2H3
InChIKeyRYWOCDAQQDPRCN-UHFFFAOYSA-N
XLogP23.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds56
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.62
LogP ≤ 523.43
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

(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472
(Z)-heptacos-11-ene
CID 56936074

Frequently Asked Questions

What is the IUPAC name of hexacont-21-ene?
The IUPAC name of hexacont-21-ene (CID 54293076) is hexacont-21-ene.
What is the SMILES notation for hexacont-21-ene?
The canonical SMILES for hexacont-21-ene is CCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hexacont-21-ene?
The InChIKey is RYWOCDAQQDPRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H120/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,43H,3-40,42,44-60H2,1-2H3.
What are the key properties of hexacont-21-ene?
hexacont-21-ene has a molecular weight of 841.62 g/mol, XLogP of 23.43, 56 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexacont-21-ene is sourced from PubChem (CID 54293076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).