4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran

C27H46O2 — CID 20758058

IUPAC4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran
SMILESCCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(OC)c2C(C)(C)C)O1
InChIInChI=1S/C27H46O2/c1-10-12-14-16-27(17-15-13-11-2)19-20-22(29-27)18-21(25(3,4)5)24(28-9)23(20)26(6,7)8/h18H,10-17,19H2,1-9H3
InChIKeyXPUXYQUZSGAJJM-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.12
Rot. Bonds9

About 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran

4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran (PubChem CID 20758058) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran.

Molecular Properties

Compound Name4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran
PubChem CID20758058
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran
SMILESCCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(OC)c2C(C)(C)C)O1
InChIInChI=1S/C27H46O2/c1-10-12-14-16-27(17-15-13-11-2)19-20-22(29-27)18-21(25(3,4)5)24(28-9)23(20)26(6,7)8/h18H,10-17,19H2,1-9H3
InChIKeyXPUXYQUZSGAJJM-UHFFFAOYSA-N
XLogP8.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran?
The IUPAC name of 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran (CID 20758058) is 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran.
What is the SMILES notation for 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran?
The canonical SMILES for 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran is CCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(OC)c2C(C)(C)C)O1.
What is the InChIKey of 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran?
The InChIKey is XPUXYQUZSGAJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-10-12-14-16-27(17-15-13-11-2)19-20-22(29-27)18-21(25(3,4)5)24(28-9)23(20)26(6,7)8/h18H,10-17,19H2,1-9H3.
What are the key properties of 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran?
4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran has a molecular weight of 402.66 g/mol, XLogP of 8.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-5-methoxy-2,2-dipentyl-3H-1-benzofuran is sourced from PubChem (CID 20758058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).