henicosa-1,3,5,7,9,11,13-heptaene

C21H30 — CID 90898845

IUPAChenicosa-1,3,5,7,9,11,13-heptaene
SMILESC=CC=CC=CC=CC=CC=CC=CCCCCCCC
InChIInChI=1S/C21H30/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,5,7,9,11,13,15-21H,1,4,6,8,10,12,14H2,2H3
InChIKeyUAGQFULYUPITLX-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.87
Rot. Bonds12

About henicosa-1,3,5,7,9,11,13-heptaene

henicosa-1,3,5,7,9,11,13-heptaene (PubChem CID 90898845) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is henicosa-1,3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Namehenicosa-1,3,5,7,9,11,13-heptaene
PubChem CID90898845
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Namehenicosa-1,3,5,7,9,11,13-heptaene
SMILESC=CC=CC=CC=CC=CC=CC=CCCCCCCC
InChIInChI=1S/C21H30/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,5,7,9,11,13,15-21H,1,4,6,8,10,12,14H2,2H3
InChIKeyUAGQFULYUPITLX-UHFFFAOYSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.87
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

(3E,5E,7E,9E,11E,13E,15E)-triaconta-1,3,5,7,9,11,13,15-octaene
CID 173021038
octadeca-1,3,5,7,9,11-hexaene
CID 90906281
tricosa-1,3,5,7-tetraene
CID 90704431
hexacosa-1,3,5,7,9,11,13,15,17-nonaene
CID 91421045
(3E,5E,7E,9E,11E,13E)-tricosa-1,3,5,7,9,11,13-heptaene
CID 173020960
hecta-1,3,5,7,9,11,13,15,17,19-decaene
CID 173395996
triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 91195237
(3Z)-heptadeca-1,3,9-triene
CID 175589298
alumane;octadeca-1,3,5-triene;sulfuric acid
CID 175434507
hexadeca-1,3,8-triene
CID 174048674
nonadeca-1,3,5,7,10,12-hexaen-9-one
CID 90034448
(22E)-heptatetraconta-22,24-diene
CID 56629131

Frequently Asked Questions

What is the IUPAC name of henicosa-1,3,5,7,9,11,13-heptaene?
The IUPAC name of henicosa-1,3,5,7,9,11,13-heptaene (CID 90898845) is henicosa-1,3,5,7,9,11,13-heptaene.
What is the SMILES notation for henicosa-1,3,5,7,9,11,13-heptaene?
The canonical SMILES for henicosa-1,3,5,7,9,11,13-heptaene is C=CC=CC=CC=CC=CC=CC=CCCCCCCC.
What is the InChIKey of henicosa-1,3,5,7,9,11,13-heptaene?
The InChIKey is UAGQFULYUPITLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,5,7,9,11,13,15-21H,1,4,6,8,10,12,14H2,2H3.
What are the key properties of henicosa-1,3,5,7,9,11,13-heptaene?
henicosa-1,3,5,7,9,11,13-heptaene has a molecular weight of 282.47 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for henicosa-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 90898845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).