hexadeca-1,5,13-triene

C16H28 — CID 174048718

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

About hexadeca-1,5,13-triene

hexadeca-1,5,13-triene (PubChem CID 174048718) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is hexadeca-1,5,13-triene.

Molecular Properties

Compound Namehexadeca-1,5,13-triene
PubChem CID174048718
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Namehexadeca-1,5,13-triene
SMILESC=CCCC=CCCCCCCC=CCC
InChIInChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3,6,8-9,11H,1,4-5,7,10,12-16H2,2H3
InChIKeyJXQLLGHDAPMFPE-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

trideca-1,10-diene
CID 54351837
(5Z,9E)-dodeca-1,5,9-triene
CID 173147853
ethene;octa-1,5-diene
CID 175164046
(3E,16E)-nonadeca-3,16-diene
CID 157471321
pentadeca-1,5,9-triene
CID 174048710
(12Z,14Z)-heptadeca-1,12,14-triene
CID 6443230
pentadeca-1,3,12-triene
CID 174048351
trideca-1,8,10-triene
CID 548898
heptadeca-1,3,14-triene
CID 54251685
icosa-1,9,19-triene
CID 57001912
heptahexaconta-1,23,66-triene
CID 57275880
pentacosa-1,16-diene
CID 57082437

Frequently Asked Questions

What is the IUPAC name of hexadeca-1,5,13-triene?
The IUPAC name of hexadeca-1,5,13-triene (CID 174048718) is hexadeca-1,5,13-triene.
What is the SMILES notation for hexadeca-1,5,13-triene?
The canonical SMILES for hexadeca-1,5,13-triene is C=CCCC=CCCCCCCC=CCC.
What is the InChIKey of hexadeca-1,5,13-triene?
The InChIKey is JXQLLGHDAPMFPE-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/h3,6,8-9,11H,1,4-5,7,10,12-16H2,2H3.
What are the key properties of hexadeca-1,5,13-triene?
hexadeca-1,5,13-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-1,5,13-triene is sourced from PubChem (CID 174048718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).