1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene

C28H42O4 — CID 155461306

IUPAC1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene
SMILESCCCCCCC(C)(C)c1cc(OCOCC)c(-c2cccc(C)c2)c(OCOCC)c1
InChIInChI=1S/C28H42O4/c1-7-10-11-12-16-28(5,6)24-18-25(31-20-29-8-2)27(23-15-13-14-22(4)17-23)26(19-24)32-21-30-9-3/h13-15,17-19H,7-12,16,20-21H2,1-6H3
InChIKeyLKNHKEXIXKHXKS-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.66
Rot. Bonds15

About 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene

1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene (PubChem CID 155461306) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene.

Molecular Properties

Compound Name1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene
PubChem CID155461306
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene
SMILESCCCCCCC(C)(C)c1cc(OCOCC)c(-c2cccc(C)c2)c(OCOCC)c1
InChIInChI=1S/C28H42O4/c1-7-10-11-12-16-28(5,6)24-18-25(31-20-29-8-2)27(23-15-13-14-22(4)17-23)26(19-24)32-21-30-9-3/h13-15,17-19H,7-12,16,20-21H2,1-6H3
InChIKeyLKNHKEXIXKHXKS-UHFFFAOYSA-N
XLogP7.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene?
The IUPAC name of 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene (CID 155461306) is 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene.
What is the SMILES notation for 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene?
The canonical SMILES for 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene is CCCCCCC(C)(C)c1cc(OCOCC)c(-c2cccc(C)c2)c(OCOCC)c1.
What is the InChIKey of 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene?
The InChIKey is LKNHKEXIXKHXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-7-10-11-12-16-28(5,6)24-18-25(31-20-29-8-2)27(23-15-13-14-22(4)17-23)26(19-24)32-21-30-9-3/h13-15,17-19H,7-12,16,20-21H2,1-6H3.
What are the key properties of 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene?
1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene has a molecular weight of 442.64 g/mol, XLogP of 7.66, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene is sourced from PubChem (CID 155461306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).