2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane

C25H34O4 — CID 141349968

IUPAC2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane
SMILESCOc1cc(Cc2ccccc2)cc(OCCCCCCCCC2OCCO2)c1
InChIInChI=1S/C25H34O4/c1-26-23-18-22(17-21-11-7-6-8-12-21)19-24(20-23)27-14-10-5-3-2-4-9-13-25-28-15-16-29-25/h6-8,11-12,18-20,25H,2-5,9-10,13-17H2,1H3
InChIKeyGXTLDBUTJHNLER-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.77
Rot. Bonds13

About 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane

2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane (PubChem CID 141349968) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane
PubChem CID141349968
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane
SMILESCOc1cc(Cc2ccccc2)cc(OCCCCCCCCC2OCCO2)c1
InChIInChI=1S/C25H34O4/c1-26-23-18-22(17-21-11-7-6-8-12-21)19-24(20-23)27-14-10-5-3-2-4-9-13-25-28-15-16-29-25/h6-8,11-12,18-20,25H,2-5,9-10,13-17H2,1H3
InChIKeyGXTLDBUTJHNLER-UHFFFAOYSA-N
XLogP5.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-dimethoxyphenyl)ethyl]-1,3-dioxolane
CID 12068613
[3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol
CID 123178003
methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate
CID 122455577
[[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium
CID 71113305
4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane
CID 145136004
2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane
CID 54047202
[3-methoxy-5-(2-phenoxyethoxy)phenyl]methanamine
CID 103566172
(3-docosoxy-5-methoxyphenyl)methanol
CID 155440608
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium
CID 58070076
[4-[10-(4-methoxyphenoxy)decoxy]phenyl]-phenyldiazene
CID 71420351
5-(1,3-dioxolan-2-yl)pentyl-triphenylphosphanium
CID 101498477

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane?
The IUPAC name of 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane (CID 141349968) is 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane.
What is the SMILES notation for 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane?
The canonical SMILES for 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane is COc1cc(Cc2ccccc2)cc(OCCCCCCCCC2OCCO2)c1.
What is the InChIKey of 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane?
The InChIKey is GXTLDBUTJHNLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-26-23-18-22(17-21-11-7-6-8-12-21)19-24(20-23)27-14-10-5-3-2-4-9-13-25-28-15-16-29-25/h6-8,11-12,18-20,25H,2-5,9-10,13-17H2,1H3.
What are the key properties of 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane?
2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane has a molecular weight of 398.54 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-benzyl-5-methoxyphenoxy)octyl]-1,3-dioxolane is sourced from PubChem (CID 141349968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).