1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene

C44H58O9 — CID 139547150

IUPAC1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene
SMILESCCC(COCC(CC)(COC(C)Oc1ccccc1)COC(C)Oc1ccccc1)(COC(C)Oc1ccccc1)COC(C)Oc1ccccc1
InChIInChI=1S/C44H58O9/c1-7-43(31-46-35(3)50-39-21-13-9-14-22-39,32-47-36(4)51-40-23-15-10-16-24-40)29-45-30-44(8-2,33-48-37(5)52-41-25-17-11-18-26-41)34-49-38(6)53-42-27-19-12-20-28-42/h9-28,35-38H,7-8,29-34H2,1-6H3
InChIKeyQKYFYCDTSTWEAE-UHFFFAOYSA-N
MW730.94 g/mol
LogP9.56
Rot. Bonds26

About 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene

1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene (PubChem CID 139547150) has the molecular formula C44H58O9 and a molecular weight of 730.94 g/mol. Its IUPAC name is 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene.

Molecular Properties

Compound Name1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene
PubChem CID139547150
Molecular FormulaC44H58O9
Molecular Weight730.94 g/mol
Exact Mass730.41
IUPAC Name1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene
SMILESCCC(COCC(CC)(COC(C)Oc1ccccc1)COC(C)Oc1ccccc1)(COC(C)Oc1ccccc1)COC(C)Oc1ccccc1
InChIInChI=1S/C44H58O9/c1-7-43(31-46-35(3)50-39-21-13-9-14-22-39,32-47-36(4)51-40-23-15-10-16-24-40)29-45-30-44(8-2,33-48-37(5)52-41-25-17-11-18-26-41)34-49-38(6)53-42-27-19-12-20-28-42/h9-28,35-38H,7-8,29-34H2,1-6H3
InChIKeyQKYFYCDTSTWEAE-UHFFFAOYSA-N
XLogP9.56
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethoxy)ethoxybenzene
CID 69208548
1-methoxyethoxybenzene
CID 18188895
1-(1-phenoxyethylperoxy)ethoxybenzene
CID 175523991
4,4-dimethylhexan-2-yloxybenzene
CID 143103780
ethane;1-ethoxyethoxybenzene;phenol;propane
CID 162122955
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene
CID 20756247
bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
benzene;ethane;1-ethoxyethoxybenzene;1-ethoxy-1-methoxyethane;1-methoxyethoxybenzene;phenol;propane
CID 163693929
dimethyl-[1-(1-phenoxyethoxy)ethyl]azanium chloride
CID 18996484
2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride
CID 65003433
[2-(phenoxymethoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 20746570

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene?
The IUPAC name of 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene (CID 139547150) is 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene.
What is the SMILES notation for 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene?
The canonical SMILES for 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene is CCC(COCC(CC)(COC(C)Oc1ccccc1)COC(C)Oc1ccccc1)(COC(C)Oc1ccccc1)COC(C)Oc1ccccc1.
What is the InChIKey of 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene?
The InChIKey is QKYFYCDTSTWEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O9/c1-7-43(31-46-35(3)50-39-21-13-9-14-22-39,32-47-36(4)51-40-23-15-10-16-24-40)29-45-30-44(8-2,33-48-37(5)52-41-25-17-11-18-26-41)34-49-38(6)53-42-27-19-12-20-28-42/h9-28,35-38H,7-8,29-34H2,1-6H3.
What are the key properties of 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene?
1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene has a molecular weight of 730.94 g/mol, XLogP of 9.56, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene is sourced from PubChem (CID 139547150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).