hexadeca-1,4,8-triene

C16H28 — CID 174048525

IUPAChexadeca-1,4,8-triene
SMILESC=CCC=CCCC=CCCCCCCC
InChIInChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3,7,9,15-16H,1,4-6,8,10-14H2,2H3
InChIKeyHBRBPDZQLJCIFX-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.82
Rot. Bonds11

About hexadeca-1,4,8-triene

hexadeca-1,4,8-triene (PubChem CID 174048525) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is hexadeca-1,4,8-triene.

Molecular Properties

Compound Namehexadeca-1,4,8-triene
PubChem CID174048525
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Namehexadeca-1,4,8-triene
SMILESC=CCC=CCCC=CCCCCCCC
InChIInChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3,7,9,15-16H,1,4-6,8,10-14H2,2H3
InChIKeyHBRBPDZQLJCIFX-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.82
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

pentadeca-1,4,8-triene
CID 174048494
(4Z)-dodeca-1,4-diene
CID 12525542
pentadeca-1,4,9-triene
CID 174048539
(10Z,13Z)-nonadeca-1,10,13-triene
CID 11832238
tetradeca-1,4,6-triene
CID 174048062
(6Z,9Z)-heptadeca-1,6,9-triene
CID 56936104
pentaconta-1,25-diene
CID 90941740
pentadeca-1,5,9-triene
CID 174048710
pentacosa-1,9,15-triene
CID 90876289
tetradeca-1,8-diene
CID 90913546
triaconta-1,19-diene
CID 54007897
pentacosa-1,16-diene
CID 57082437

Frequently Asked Questions

What is the IUPAC name of hexadeca-1,4,8-triene?
The IUPAC name of hexadeca-1,4,8-triene (CID 174048525) is hexadeca-1,4,8-triene.
What is the SMILES notation for hexadeca-1,4,8-triene?
The canonical SMILES for hexadeca-1,4,8-triene is C=CCC=CCCC=CCCCCCCC.
What is the InChIKey of hexadeca-1,4,8-triene?
The InChIKey is HBRBPDZQLJCIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3,7,9,15-16H,1,4-6,8,10-14H2,2H3.
What are the key properties of hexadeca-1,4,8-triene?
hexadeca-1,4,8-triene has a molecular weight of 220.40 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadeca-1,4,8-triene is sourced from PubChem (CID 174048525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).