methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid

C48H88O9 — CID 160885358

IUPACmethane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid
SMILESC.C.C.C.C.C.C.C.CCC(CC(CC(CC(C)OCCOc1ccc(C(=O)O)cc1)OCCOC)OCCOc1ccc(-c2ccccc2)cc1)OCC(C)C
InChIInChI=1S/C40H56O9.8CH4/c1-6-35(49-29-30(2)3)27-39(48-25-24-46-36-16-12-33(13-17-36)32-10-8-7-9-11-32)28-38(47-21-20-43-5)26-31(4)44-22-23-45-37-18-14-34(15-19-37)40(41)42;;;;;;;;/h7-19,30-31,35,38-39H,6,20-29H2,1-5H3,(H,41,42);8*1H4
InChIKeySNOIKAQTOHRIBK-UHFFFAOYSA-N
MW809.22 g/mol
LogP13.04
Rot. Bonds26

About methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid

methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid (PubChem CID 160885358) has the molecular formula C48H88O9 and a molecular weight of 809.22 g/mol. Its IUPAC name is methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid.

Molecular Properties

Compound Namemethane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid
PubChem CID160885358
Molecular FormulaC48H88O9
Molecular Weight809.22 g/mol
Exact Mass808.64
IUPAC Namemethane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid
SMILESC.C.C.C.C.C.C.C.CCC(CC(CC(CC(C)OCCOc1ccc(C(=O)O)cc1)OCCOC)OCCOc1ccc(-c2ccccc2)cc1)OCC(C)C
InChIInChI=1S/C40H56O9.8CH4/c1-6-35(49-29-30(2)3)27-39(48-25-24-46-36-16-12-33(13-17-36)32-10-8-7-9-11-32)28-38(47-21-20-43-5)26-31(4)44-22-23-45-37-18-14-34(15-19-37)40(41)42;;;;;;;;/h7-19,30-31,35,38-39H,6,20-29H2,1-5H3,(H,41,42);8*1H4
InChIKeySNOIKAQTOHRIBK-UHFFFAOYSA-N
XLogP13.04
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.22
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid
CID 58861562
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
2-butan-2-yloxyethoxybenzene;2-(2-methoxyethoxy)butane
CID 91062489
4-(2-butoxypropoxy)benzoic acid
CID 150329257
4-[[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]methoxy]benzoic acid
CID 102343472
N-butan-2-yl-4-(2-phenoxyethoxy)benzamide
CID 17137407
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
N-butan-2-yl-4-(2-methoxyethoxy)benzamide
CID 17137424
1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid
CID 22852152
2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid
CID 67724824
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307

Frequently Asked Questions

What is the IUPAC name of methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid?
The IUPAC name of methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid (CID 160885358) is methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid.
What is the SMILES notation for methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid?
The canonical SMILES for methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid is C.C.C.C.C.C.C.C.CCC(CC(CC(CC(C)OCCOc1ccc(C(=O)O)cc1)OCCOC)OCCOc1ccc(-c2ccccc2)cc1)OCC(C)C.
What is the InChIKey of methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid?
The InChIKey is SNOIKAQTOHRIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O9.8CH4/c1-6-35(49-29-30(2)3)27-39(48-25-24-46-36-16-12-33(13-17-36)32-10-8-7-9-11-32)28-38(47-21-20-43-5)26-31(4)44-22-23-45-37-18-14-34(15-19-37)40(41)42;;;;;;;;/h7-19,30-31,35,38-39H,6,20-29H2,1-5H3,(H,41,42);8*1H4.
What are the key properties of methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid?
methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid has a molecular weight of 809.22 g/mol, XLogP of 13.04, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid is sourced from PubChem (CID 160885358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).