2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide

C30H53NO2 — CID 17150566

IUPAC2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(CC)Oc1ccccc1C(C)CC
InChIInChI=1S/C30H53NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-31-30(32)28(7-3)33-29-24-21-20-23-27(29)26(4)6-2/h20-21,23-24,26,28H,5-19,22,25H2,1-4H3,(H,31,32)
InChIKeyTYDFKBJEWARLRS-UHFFFAOYSA-N
MW459.76 g/mol
LogP8.95
Rot. Bonds21

About 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide

2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide (PubChem CID 17150566) has the molecular formula C30H53NO2 and a molecular weight of 459.76 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide.

Molecular Properties

Compound Name2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide
PubChem CID17150566
Molecular FormulaC30H53NO2
Molecular Weight459.76 g/mol
Exact Mass459.41
IUPAC Name2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(CC)Oc1ccccc1C(C)CC
InChIInChI=1S/C30H53NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-31-30(32)28(7-3)33-29-24-21-20-23-27(29)26(4)6-2/h20-21,23-24,26,28H,5-19,22,25H2,1-4H3,(H,31,32)
InChIKeyTYDFKBJEWARLRS-UHFFFAOYSA-N
XLogP8.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 58.95
H-Bond Donors ≤ 51
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 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide?
The IUPAC name of 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide (CID 17150566) is 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide.
What is the SMILES notation for 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide?
The canonical SMILES for 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide is CCCCCCCCCCCCCCCCNC(=O)C(CC)Oc1ccccc1C(C)CC.
What is the InChIKey of 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide?
The InChIKey is TYDFKBJEWARLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-31-30(32)28(7-3)33-29-24-21-20-23-27(29)26(4)6-2/h20-21,23-24,26,28H,5-19,22,25H2,1-4H3,(H,31,32).
What are the key properties of 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide?
2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide has a molecular weight of 459.76 g/mol, XLogP of 8.95, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide is sourced from PubChem (CID 17150566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).