1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane

C62H98O16 — CID 159523850

IUPAC1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane
SMILESCOCCOCCCC(C)C.COCCOc1cc(CC(C)(C)C)cc(OCCOC)c1.COCCOc1cc(COc2cc(CC(C)C)cc(OCc3cc(OCCOC)cc(OCCOC)c3)c2)cc(OCCOC)c1
InChIInChI=1S/C36H50O10.C17H28O4.C9H20O2/c1-27(2)15-28-16-35(45-25-29-18-31(41-11-7-37-3)22-32(19-29)42-12-8-38-4)24-36(17-28)46-26-30-20-33(43-13-9-39-5)23-34(21-30)44-14-10-40-6;1-17(2,3)13-14-10-15(20-8-6-18-4)12-16(11-14)21-9-7-19-5;1-9(2)5-4-6-11-8-7-10-3/h16-24,27H,7-15,25-26H2,1-6H3;10-12H,6-9,13H2,1-5H3;9H,4-8H2,1-3H3
InChIKeyMCDJFANOCNDTPE-UHFFFAOYSA-N
MW1099.45 g/mol
LogP11.56
Rot. Bonds40

About 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane

1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane (PubChem CID 159523850) has the molecular formula C62H98O16 and a molecular weight of 1099.45 g/mol. Its IUPAC name is 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane.

Molecular Properties

Compound Name1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane
PubChem CID159523850
Molecular FormulaC62H98O16
Molecular Weight1099.45 g/mol
Exact Mass1098.69
IUPAC Name1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane
SMILESCOCCOCCCC(C)C.COCCOc1cc(CC(C)(C)C)cc(OCCOC)c1.COCCOc1cc(COc2cc(CC(C)C)cc(OCc3cc(OCCOC)cc(OCCOC)c3)c2)cc(OCCOC)c1
InChIInChI=1S/C36H50O10.C17H28O4.C9H20O2/c1-27(2)15-28-16-35(45-25-29-18-31(41-11-7-37-3)22-32(19-29)42-12-8-38-4)24-36(17-28)46-26-30-20-33(43-13-9-39-5)23-34(21-30)44-14-10-40-6;1-17(2,3)13-14-10-15(20-8-6-18-4)12-16(11-14)21-9-7-19-5;1-9(2)5-4-6-11-8-7-10-3/h16-24,27H,7-15,25-26H2,1-6H3;10-12H,6-9,13H2,1-5H3;9H,4-8H2,1-3H3
InChIKeyMCDJFANOCNDTPE-UHFFFAOYSA-N
XLogP11.56
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.45
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane with MolForge

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Related Compounds

1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene
CID 134166680
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 54771674
1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene
CID 59422757
1-(2-methoxyethoxy)-3-(2-methylpropyl)benzene
CID 58531244
1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene
CID 170133616
3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid
CID 11193481
[3,5-bis[[3,5-bis[[3,5-bis(2-methoxyethoxymethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanol
CID 10796614
1-(2-methoxyethoxymethoxy)-4-methylpentane
CID 157079781
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
3-[2-(3-methoxypropoxy)ethoxy]-5-methylphenol
CID 107679911
3-bromo-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 103588205

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane?
The IUPAC name of 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane (CID 159523850) is 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane.
What is the SMILES notation for 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane?
The canonical SMILES for 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane is COCCOCCCC(C)C.COCCOc1cc(CC(C)(C)C)cc(OCCOC)c1.COCCOc1cc(COc2cc(CC(C)C)cc(OCc3cc(OCCOC)cc(OCCOC)c3)c2)cc(OCCOC)c1.
What is the InChIKey of 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane?
The InChIKey is MCDJFANOCNDTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O10.C17H28O4.C9H20O2/c1-27(2)15-28-16-35(45-25-29-18-31(41-11-7-37-3)22-32(19-29)42-12-8-38-4)24-36(17-28)46-26-30-20-33(43-13-9-39-5)23-34(21-30)44-14-10-40-6;1-17(2,3)13-14-10-15(20-8-6-18-4)12-16(11-14)21-9-7-19-5;1-9(2)5-4-6-11-8-7-10-3/h16-24,27H,7-15,25-26H2,1-6H3;10-12H,6-9,13H2,1-5H3;9H,4-8H2,1-3H3.
What are the key properties of 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane?
1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane has a molecular weight of 1099.45 g/mol, XLogP of 11.56, 40 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane is sourced from PubChem (CID 159523850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).