1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene

C60H90O5 — CID 68663211

IUPAC1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C60H90O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-63-52-59(64-51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)53-65-60(54-40-36-35-37-41-54,55-42-46-57(61-3)47-43-55)56-44-48-58(62-4)49-45-56/h13-16,19-22,35-37,40-49,59H,5-12,17-18,23-34,38-39,50-53H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyZNSIWJZRGLQUIS-KWXKLSQISA-N
MW891.37 g/mol
LogP17.04
Rot. Bonds41

About 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene

1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene (PubChem CID 68663211) has the molecular formula C60H90O5 and a molecular weight of 891.37 g/mol. Its IUPAC name is 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
PubChem CID68663211
Molecular FormulaC60H90O5
Molecular Weight891.37 g/mol
Exact Mass890.68
IUPAC Name1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C60H90O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-63-52-59(64-51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)53-65-60(54-40-36-35-37-41-54,55-42-46-57(61-3)47-43-55)56-44-48-58(62-4)49-45-56/h13-16,19-22,35-37,40-49,59H,5-12,17-18,23-34,38-39,50-53H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyZNSIWJZRGLQUIS-KWXKLSQISA-N
XLogP17.04
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.37
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The IUPAC name of 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene (CID 68663211) is 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The canonical SMILES for 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The InChIKey is ZNSIWJZRGLQUIS-KWXKLSQISA-N. The full InChI is InChI=1S/C60H90O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-63-52-59(64-51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)53-65-60(54-40-36-35-37-41-54,55-42-46-57(61-3)47-43-55)56-44-48-58(62-4)49-45-56/h13-16,19-22,35-37,40-49,59H,5-12,17-18,23-34,38-39,50-53H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene has a molecular weight of 891.37 g/mol, XLogP of 17.04, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene is sourced from PubChem (CID 68663211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).