(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene

C32H60O2 — CID 165377062

IUPAC(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
SMILESCC/C=C/C=C\CC/C=C\CCCCCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C32H60O2/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-29-32(33-30-27-24-14-11-8-5-2)34-31-28-25-15-12-9-6-3/h7,10,13,16,19-20,32H,4-6,8-9,11-12,14-15,17-18,21-31H2,1-3H3/b10-7+,16-13-,20-19-
InChIKeyDOZCYYIQURAWRT-OMOROLLLSA-N
MW476.83 g/mol
LogP10.88
Rot. Bonds27

About (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene

(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene (PubChem CID 165377062) has the molecular formula C32H60O2 and a molecular weight of 476.83 g/mol. Its IUPAC name is (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene.

Molecular Properties

Compound Name(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
PubChem CID165377062
Molecular FormulaC32H60O2
Molecular Weight476.83 g/mol
Exact Mass476.46
IUPAC Name(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
SMILESCC/C=C/C=C\CC/C=C\CCCCCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C32H60O2/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-29-32(33-30-27-24-14-11-8-5-2)34-31-28-25-15-12-9-6-3/h7,10,13,16,19-20,32H,4-6,8-9,11-12,14-15,17-18,21-31H2,1-3H3/b10-7+,16-13-,20-19-
InChIKeyDOZCYYIQURAWRT-OMOROLLLSA-N
XLogP10.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene with MolForge

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Related Compounds

(5Z,7E)-1,1-diheptoxydodeca-5,7-diene
CID 170561608
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
(5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene
CID 162350463
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569
(5Z,7E)-16,16-dipropoxyhexadeca-5,7-diene
CID 146189754
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
(3E,5E)-18,18-diethoxyoctadeca-3,5-diene
CID 175053580

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene?
The IUPAC name of (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene (CID 165377062) is (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene.
What is the SMILES notation for (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene?
The canonical SMILES for (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene is CC/C=C/C=C\CC/C=C\CCCCCC(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene?
The InChIKey is DOZCYYIQURAWRT-OMOROLLLSA-N. The full InChI is InChI=1S/C32H60O2/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-29-32(33-30-27-24-14-11-8-5-2)34-31-28-25-15-12-9-6-3/h7,10,13,16,19-20,32H,4-6,8-9,11-12,14-15,17-18,21-31H2,1-3H3/b10-7+,16-13-,20-19-.
What are the key properties of (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene?
(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene has a molecular weight of 476.83 g/mol, XLogP of 10.88, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene is sourced from PubChem (CID 165377062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).