1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene

C72H108O9 — CID 162126660

IUPAC1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene
SMILESCC=COC(CCCCCC)CCCCCOc1ccc(COc2ccc(OCc3ccc(OCCCCCC(CCCCCC)OC=CC)cc3)c(OCc3ccc(OCCCCCC(CCCCCC)OC=CC)cc3)c2)cc1
InChIInChI=1S/C72H108O9/c1-7-13-16-22-31-64(73-51-10-4)34-25-19-28-54-76-67-43-37-61(38-44-67)58-79-70-49-50-71(80-59-62-39-45-68(46-40-62)77-55-29-20-26-35-65(74-52-11-5)32-23-17-14-8-2)72(57-70)81-60-63-41-47-69(48-42-63)78-56-30-21-27-36-66(75-53-12-6)33-24-18-15-9-3/h10-12,37-53,57,64-66H,7-9,13-36,54-56,58-60H2,1-6H3
InChIKeyZICVVFOJNQZGAP-UHFFFAOYSA-N
MW1117.65 g/mol
LogP20.91
Rot. Bonds51

About 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene

1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene (PubChem CID 162126660) has the molecular formula C72H108O9 and a molecular weight of 1117.65 g/mol. Its IUPAC name is 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene
PubChem CID162126660
Molecular FormulaC72H108O9
Molecular Weight1117.65 g/mol
Exact Mass1116.80
IUPAC Name1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene
SMILESCC=COC(CCCCCC)CCCCCOc1ccc(COc2ccc(OCc3ccc(OCCCCCC(CCCCCC)OC=CC)cc3)c(OCc3ccc(OCCCCCC(CCCCCC)OC=CC)cc3)c2)cc1
InChIInChI=1S/C72H108O9/c1-7-13-16-22-31-64(73-51-10-4)34-25-19-28-54-76-67-43-37-61(38-44-67)58-79-70-49-50-71(80-59-62-39-45-68(46-40-62)77-55-29-20-26-35-65(74-52-11-5)32-23-17-14-8-2)72(57-70)81-60-63-41-47-69(48-42-63)78-56-30-21-27-36-66(75-53-12-6)33-24-18-15-9-3/h10-12,37-53,57,64-66H,7-9,13-36,54-56,58-60H2,1-6H3
InChIKeyZICVVFOJNQZGAP-UHFFFAOYSA-N
XLogP20.91
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.65
LogP ≤ 520.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene
CID 58627192
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401
4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
CID 102089422
1-hexoxy-4-pentylbenzene
CID 54277450
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene
CID 156682474

Frequently Asked Questions

What is the IUPAC name of 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene?
The IUPAC name of 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene (CID 162126660) is 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene.
What is the SMILES notation for 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene?
The canonical SMILES for 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene is CC=COC(CCCCCC)CCCCCOc1ccc(COc2ccc(OCc3ccc(OCCCCCC(CCCCCC)OC=CC)cc3)c(OCc3ccc(OCCCCCC(CCCCCC)OC=CC)cc3)c2)cc1.
What is the InChIKey of 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene?
The InChIKey is ZICVVFOJNQZGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H108O9/c1-7-13-16-22-31-64(73-51-10-4)34-25-19-28-54-76-67-43-37-61(38-44-67)58-79-70-49-50-71(80-59-62-39-45-68(46-40-62)77-55-29-20-26-35-65(74-52-11-5)32-23-17-14-8-2)72(57-70)81-60-63-41-47-69(48-42-63)78-56-30-21-27-36-66(75-53-12-6)33-24-18-15-9-3/h10-12,37-53,57,64-66H,7-9,13-36,54-56,58-60H2,1-6H3.
What are the key properties of 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene?
1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene has a molecular weight of 1117.65 g/mol, XLogP of 20.91, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene is sourced from PubChem (CID 162126660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).