1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene

C60H90O5 — CID 68663213

IUPAC1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(COCc1ccc(-c2ccc(OC)cc2)cc1)C(OCCCCCCCC/C=C\C/C=C\CCCCC)c1ccc(OC)cc1
InChIInChI=1S/C60H90O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-64-59(52-63-51-53-37-39-54(40-38-53)55-41-45-57(61-3)46-42-55)60(56-43-47-58(62-4)48-44-56)65-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37-48,59-60H,5-12,17-18,23-36,49-52H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyMJMXOVWDTPNOIK-KWXKLSQISA-N
MW891.37 g/mol
LogP17.66
Rot. Bonds41

About 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene

1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene (PubChem CID 68663213) has the molecular formula C60H90O5 and a molecular weight of 891.37 g/mol. Its IUPAC name is 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene
PubChem CID68663213
Molecular FormulaC60H90O5
Molecular Weight891.37 g/mol
Exact Mass890.68
IUPAC Name1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(COCc1ccc(-c2ccc(OC)cc2)cc1)C(OCCCCCCCC/C=C\C/C=C\CCCCC)c1ccc(OC)cc1
InChIInChI=1S/C60H90O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-64-59(52-63-51-53-37-39-54(40-38-53)55-41-45-57(61-3)46-42-55)60(56-43-47-58(62-4)48-44-56)65-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37-48,59-60H,5-12,17-18,23-36,49-52H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyMJMXOVWDTPNOIK-KWXKLSQISA-N
XLogP17.66
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 ≤ 517.66
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'}

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Related Compounds

1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole
CID 54324476
1-hexoxy-1-(4-methoxyphenyl)propan-2-amine
CID 55016012
1-[(2E,6E)-dodeca-2,6-dienyl]-4-methoxybenzene
CID 88540925
1-[(E)-dec-3-enyl]-4-methoxybenzene
CID 11299600
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
1-[(E)-dec-4-enyl]-4-methoxybenzene
CID 11288075
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene
CID 101441069
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
3,5-bis[(Z)-dec-1-enyl]-2-[3-[(4-methoxyphenyl)methoxy]propyl]-4,6-dimethylpyridine
CID 16658559

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene?
The IUPAC name of 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene (CID 68663213) is 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene.
What is the SMILES notation for 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene?
The canonical SMILES for 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene is CCCCC/C=C\C/C=C\CCCCCCCCOC(COCc1ccc(-c2ccc(OC)cc2)cc1)C(OCCCCCCCC/C=C\C/C=C\CCCCC)c1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene?
The InChIKey is MJMXOVWDTPNOIK-KWXKLSQISA-N. The full InChI is InChI=1S/C60H90O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-64-59(52-63-51-53-37-39-54(40-38-53)55-41-45-57(61-3)46-42-55)60(56-43-47-58(62-4)48-44-56)65-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37-48,59-60H,5-12,17-18,23-36,49-52H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene?
1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene has a molecular weight of 891.37 g/mol, XLogP of 17.66, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene is sourced from PubChem (CID 68663213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).