henicosa-3,6-diene

C21H40 — CID 72727393

IUPAChenicosa-3,6-diene
SMILESCCC=CCC=CCCCCCCCCCCCCCC
InChIInChI=1S/C21H40/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-21H2,1-2H3
InChIKeyYRHWKBHMAXDESB-UHFFFAOYSA-N
MW292.55 g/mol
LogP7.99
Rot. Bonds16

About henicosa-3,6-diene

henicosa-3,6-diene (PubChem CID 72727393) has the molecular formula C21H40 and a molecular weight of 292.55 g/mol. Its IUPAC name is henicosa-3,6-diene.

Molecular Properties

Compound Namehenicosa-3,6-diene
PubChem CID72727393
Molecular FormulaC21H40
Molecular Weight292.55 g/mol
Exact Mass292.31
IUPAC Namehenicosa-3,6-diene
SMILESCCC=CCC=CCCCCCCCCCCCCCC
InChIInChI=1S/C21H40/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-21H2,1-2H3
InChIKeyYRHWKBHMAXDESB-UHFFFAOYSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.55
LogP ≤ 57.99
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

hexadeca-3,6,9-triene
CID 56627141
(3Z,6Z,9Z,12Z)-henicosa-3,6,9,12-tetraene
CID 158472719
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
heptadeca-3,6,12-triene
CID 54220025
(E)-nonacos-3-ene
CID 22172230
(3Z,11Z)-heptadeca-3,11-diene
CID 91750518
octacos-3-ene
CID 54171253
(Z)-tridec-3-ene
CID 5362711
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(E)-octadec-3-ene
CID 5365984
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115

Frequently Asked Questions

What is the IUPAC name of henicosa-3,6-diene?
The IUPAC name of henicosa-3,6-diene (CID 72727393) is henicosa-3,6-diene.
What is the SMILES notation for henicosa-3,6-diene?
The canonical SMILES for henicosa-3,6-diene is CCC=CCC=CCCCCCCCCCCCCCC.
What is the InChIKey of henicosa-3,6-diene?
The InChIKey is YRHWKBHMAXDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-21H2,1-2H3.
What are the key properties of henicosa-3,6-diene?
henicosa-3,6-diene has a molecular weight of 292.55 g/mol, XLogP of 7.99, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for henicosa-3,6-diene is sourced from PubChem (CID 72727393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).