2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene

C32H44O4 — CID 169050148

IUPAC2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene
SMILESCCOC(C#Cc1c(C(C)(C)C)ccc2c(C#CC(OCC)OCC)c(C(C)(C)C)ccc12)OCC
InChIInChI=1S/C32H44O4/c1-11-33-29(34-12-2)21-17-25-23-15-20-28(32(8,9)10)26(18-22-30(35-13-3)36-14-4)24(23)16-19-27(25)31(5,6)7/h15-16,19-20,29-30H,11-14H2,1-10H3
InChIKeyPMBSJVILFKBXOK-UHFFFAOYSA-N
MW492.70 g/mol
LogP6.94
Rot. Bonds8

About 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene

2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene (PubChem CID 169050148) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene
PubChem CID169050148
Molecular FormulaC32H44O4
Molecular Weight492.70 g/mol
Exact Mass492.32
IUPAC Name2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene
SMILESCCOC(C#Cc1c(C(C)(C)C)ccc2c(C#CC(OCC)OCC)c(C(C)(C)C)ccc12)OCC
InChIInChI=1S/C32H44O4/c1-11-33-29(34-12-2)21-17-25-23-15-20-28(32(8,9)10)26(18-22-30(35-13-3)36-14-4)24(23)16-19-27(25)31(5,6)7/h15-16,19-20,29-30H,11-14H2,1-10H3
InChIKeyPMBSJVILFKBXOK-UHFFFAOYSA-N
XLogP6.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene?
The IUPAC name of 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene (CID 169050148) is 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene.
What is the SMILES notation for 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene?
The canonical SMILES for 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene is CCOC(C#Cc1c(C(C)(C)C)ccc2c(C#CC(OCC)OCC)c(C(C)(C)C)ccc12)OCC.
What is the InChIKey of 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene?
The InChIKey is PMBSJVILFKBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4/c1-11-33-29(34-12-2)21-17-25-23-15-20-28(32(8,9)10)26(18-22-30(35-13-3)36-14-4)24(23)16-19-27(25)31(5,6)7/h15-16,19-20,29-30H,11-14H2,1-10H3.
What are the key properties of 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene?
2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene has a molecular weight of 492.70 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene is sourced from PubChem (CID 169050148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).