tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate

C28H47NO5 — CID 71457893

IUPACtert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate
SMILESCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C28H47NO5/c1-6-7-8-9-10-11-12-13-14-15-16-18-22-26(32)23(21-24(30)27(22)33-5)29-20-17-19-25(31)34-28(2,3)4/h21,29H,6-20H2,1-5H3
InChIKeyXONQRXGJFKJRGA-UHFFFAOYSA-N
MW477.69 g/mol
LogP6.34
Rot. Bonds18

About tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate

tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate (PubChem CID 71457893) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate
PubChem CID71457893
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Nametert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate
SMILESCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C28H47NO5/c1-6-7-8-9-10-11-12-13-14-15-16-18-22-26(32)23(21-24(30)27(22)33-5)29-20-17-19-25(31)34-28(2,3)4/h21,29H,6-20H2,1-5H3
InChIKeyXONQRXGJFKJRGA-UHFFFAOYSA-N
XLogP6.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate?
The IUPAC name of tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate (CID 71457893) is tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate.
What is the SMILES notation for tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate?
The canonical SMILES for tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate is CCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate?
The InChIKey is XONQRXGJFKJRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO5/c1-6-7-8-9-10-11-12-13-14-15-16-18-22-26(32)23(21-24(30)27(22)33-5)29-20-17-19-25(31)34-28(2,3)4/h21,29H,6-20H2,1-5H3.
What are the key properties of tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate?
tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate has a molecular weight of 477.69 g/mol, XLogP of 6.34, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoate is sourced from PubChem (CID 71457893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).