N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide

C21H35NO2 — CID 46934068

IUPACN-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
SMILESCCCCN(C(C)=O)[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/C(=O)[C@@H]1C
InChIInChI=1S/C21H35NO2/c1-7-8-15-22(18(4)23)19-10-9-16(2)11-13-21(5,6)14-12-20(24)17(19)3/h11-12,14,17,19H,7-10,13,15H2,1-6H3/b14-12+,16-11+/t17-,19-/m1/s1
InChIKeyQUPBUBNBAHIKBJ-ZSJKDNDCSA-N
MW333.52 g/mol
LogP4.92
Rot. Bonds4

About N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide

N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide (PubChem CID 46934068) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
PubChem CID46934068
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC NameN-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
SMILESCCCCN(C(C)=O)[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/C(=O)[C@@H]1C
InChIInChI=1S/C21H35NO2/c1-7-8-15-22(18(4)23)19-10-9-16(2)11-13-21(5,6)14-12-20(24)17(19)3/h11-12,14,17,19H,7-10,13,15H2,1-6H3/b14-12+,16-11+/t17-,19-/m1/s1
InChIKeyQUPBUBNBAHIKBJ-ZSJKDNDCSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide?
The IUPAC name of N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide (CID 46934068) is N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide.
What is the SMILES notation for N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide?
The canonical SMILES for N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide is CCCCN(C(C)=O)[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/C(=O)[C@@H]1C.
What is the InChIKey of N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide?
The InChIKey is QUPBUBNBAHIKBJ-ZSJKDNDCSA-N. The full InChI is InChI=1S/C21H35NO2/c1-7-8-15-22(18(4)23)19-10-9-16(2)11-13-21(5,6)14-12-20(24)17(19)3/h11-12,14,17,19H,7-10,13,15H2,1-6H3/b14-12+,16-11+/t17-,19-/m1/s1.
What are the key properties of N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide?
N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide has a molecular weight of 333.52 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide is sourced from PubChem (CID 46934068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).