[(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene

C33H38O4 — CID 44559596

IUPAC[(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene
SMILESCCCC(/C=C/C=C/C=C/C#CC#CCCCOCOCc1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C33H38O4/c1-2-20-33(37-30-36-28-32-23-16-13-17-24-32)25-18-10-8-6-4-3-5-7-9-11-19-26-34-29-35-27-31-21-14-12-15-22-31/h4,6,8,10,12-18,21-25,33H,2,11,19-20,26-30H2,1H3/b6-4+,10-8+,25-18+
InChIKeyBYEFMCFGTKXNKA-TZTNLXFQSA-N
MW498.66 g/mol
LogP6.99
Rot. Bonds17

About [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene

[(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene (PubChem CID 44559596) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene.

Molecular Properties

Compound Name[(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene
PubChem CID44559596
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Name[(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene
SMILESCCCC(/C=C/C=C/C=C/C#CC#CCCCOCOCc1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C33H38O4/c1-2-20-33(37-30-36-28-32-23-16-13-17-24-32)25-18-10-8-6-4-3-5-7-9-11-19-26-34-29-35-27-31-21-14-12-15-22-31/h4,6,8,10,12-18,21-25,33H,2,11,19-20,26-30H2,1H3/b6-4+,10-8+,25-18+
InChIKeyBYEFMCFGTKXNKA-TZTNLXFQSA-N
XLogP6.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate
CID 44559589
oct-4-ynoxymethylbenzene
CID 11063850
(4S)-9-phenylmethoxynon-5-yn-4-ol
CID 102048259
oct-1-en-3-yloxymethoxymethylbenzene
CID 561879
icos-13-ynoxymethylbenzene
CID 134976299
hexadec-11-ynoxymethylbenzene
CID 134976298
[(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene
CID 11749515
[(E,4R)-4-methyloct-5-enoxy]methylbenzene
CID 102424556
(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol
CID 23253490
(6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol
CID 134930939
tributyl-[(E,1R)-1-(phenylmethoxymethoxy)but-2-enyl]stannane
CID 14322207
undec-10-ynoxymethoxymethylbenzene
CID 156529711

Frequently Asked Questions

What is the IUPAC name of [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene?
The IUPAC name of [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene (CID 44559596) is [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene.
What is the SMILES notation for [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene?
The canonical SMILES for [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene is CCCC(/C=C/C=C/C=C/C#CC#CCCCOCOCc1ccccc1)OCOCc1ccccc1.
What is the InChIKey of [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene?
The InChIKey is BYEFMCFGTKXNKA-TZTNLXFQSA-N. The full InChI is InChI=1S/C33H38O4/c1-2-20-33(37-30-36-28-32-23-16-13-17-24-32)25-18-10-8-6-4-3-5-7-9-11-19-26-34-29-35-27-31-21-14-12-15-22-31/h4,6,8,10,12-18,21-25,33H,2,11,19-20,26-30H2,1H3/b6-4+,10-8+,25-18+.
What are the key properties of [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene?
[(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene has a molecular weight of 498.66 g/mol, XLogP of 6.99, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E,10E,12E)-14-(phenylmethoxymethoxy)heptadeca-8,10,12-trien-4,6-diynoxy]methoxymethylbenzene is sourced from PubChem (CID 44559596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).