hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate

C31H54O3 — CID 70503333

IUPAChexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=CC(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,26H,8-22H2,1-7H3
InChIKeyZIEVVGVCNBJTTN-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.15
Rot. Bonds16

About hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate

hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 70503333) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namehexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID70503333
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Namehexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=CC(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,26H,8-22H2,1-7H3
InChIKeyZIEVVGVCNBJTTN-UHFFFAOYSA-N
XLogP9.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate (CID 70503333) is hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1=CC(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is ZIEVVGVCNBJTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,26H,8-22H2,1-7H3.
What are the key properties of hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate?
hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 474.77 g/mol, XLogP of 9.15, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 70503333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).