hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate

C31H56O2 — CID 118981881

IUPAChexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=CC(C(C)(C)C)CC(C(C)(C)C)=C1
InChIInChI=1S/C31H56O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33-29(32)26-23-27(30(2,3)4)25-28(24-26)31(5,6)7/h23-24,27H,8-22,25H2,1-7H3
InChIKeySRGRUJPUTQOCGM-UHFFFAOYSA-N
MW460.79 g/mol
LogP9.98
Rot. Bonds16

About hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate

hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 118981881) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namehexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate
PubChem CID118981881
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Namehexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=CC(C(C)(C)C)CC(C(C)(C)C)=C1
InChIInChI=1S/C31H56O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33-29(32)26-23-27(30(2,3)4)25-28(24-26)31(5,6)7/h23-24,27H,8-22,25H2,1-7H3
InChIKeySRGRUJPUTQOCGM-UHFFFAOYSA-N
XLogP9.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 59.98
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 hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate (CID 118981881) is hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1=CC(C(C)(C)C)CC(C(C)(C)C)=C1.
What is the InChIKey of hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is SRGRUJPUTQOCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33-29(32)26-23-27(30(2,3)4)25-28(24-26)31(5,6)7/h23-24,27H,8-22,25H2,1-7H3.
What are the key properties of hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate?
hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 460.79 g/mol, XLogP of 9.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3,5-ditert-butylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 118981881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).