2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane

C26H42O6 — CID 162470187

IUPAC2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane
SMILESCCCCCCCc1c(C)c(OC2CCCCO2)c(OC)c(OC)c1OC1CCCCO1
InChIInChI=1S/C26H42O6/c1-5-6-7-8-9-14-20-19(2)23(31-21-15-10-12-17-29-21)25(27-3)26(28-4)24(20)32-22-16-11-13-18-30-22/h21-22H,5-18H2,1-4H3
InChIKeyQJTGEJLSCXVMRV-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.34
Rot. Bonds12

About 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane

2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane (PubChem CID 162470187) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane.

Molecular Properties

Compound Name2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane
PubChem CID162470187
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane
SMILESCCCCCCCc1c(C)c(OC2CCCCO2)c(OC)c(OC)c1OC1CCCCO1
InChIInChI=1S/C26H42O6/c1-5-6-7-8-9-14-20-19(2)23(31-21-15-10-12-17-29-21)25(27-3)26(28-4)24(20)32-22-16-11-13-18-30-22/h21-22H,5-18H2,1-4H3
InChIKeyQJTGEJLSCXVMRV-UHFFFAOYSA-N
XLogP6.34
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane?
The IUPAC name of 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane (CID 162470187) is 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane.
What is the SMILES notation for 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane?
The canonical SMILES for 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane is CCCCCCCc1c(C)c(OC2CCCCO2)c(OC)c(OC)c1OC1CCCCO1.
What is the InChIKey of 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane?
The InChIKey is QJTGEJLSCXVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-5-6-7-8-9-14-20-19(2)23(31-21-15-10-12-17-29-21)25(27-3)26(28-4)24(20)32-22-16-11-13-18-30-22/h21-22H,5-18H2,1-4H3.
What are the key properties of 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane?
2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane has a molecular weight of 450.62 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane is sourced from PubChem (CID 162470187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).