(E)-9-oxo-N-propan-2-yloctadec-10-enamide

C21H39NO2 — CID 53325365

IUPAC(E)-9-oxo-N-propan-2-yloctadec-10-enamide
SMILESCCCCCCC/C=C/C(=O)CCCCCCCC(=O)NC(C)C
InChIInChI=1S/C21H39NO2/c1-4-5-6-7-8-10-13-16-20(23)17-14-11-9-12-15-18-21(24)22-19(2)3/h13,16,19H,4-12,14-15,17-18H2,1-3H3,(H,22,24)/b16-13+
InChIKeyPYOQQVQYYJTNOX-DTQAZKPQSA-N
MW337.55 g/mol
LogP5.73
Rot. Bonds16

About (E)-9-oxo-N-propan-2-yloctadec-10-enamide

(E)-9-oxo-N-propan-2-yloctadec-10-enamide (PubChem CID 53325365) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is (E)-9-oxo-N-propan-2-yloctadec-10-enamide.

Molecular Properties

Compound Name(E)-9-oxo-N-propan-2-yloctadec-10-enamide
PubChem CID53325365
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name(E)-9-oxo-N-propan-2-yloctadec-10-enamide
SMILESCCCCCCC/C=C/C(=O)CCCCCCCC(=O)NC(C)C
InChIInChI=1S/C21H39NO2/c1-4-5-6-7-8-10-13-16-20(23)17-14-11-9-12-15-18-21(24)22-19(2)3/h13,16,19H,4-12,14-15,17-18H2,1-3H3,(H,22,24)/b16-13+
InChIKeyPYOQQVQYYJTNOX-DTQAZKPQSA-N
XLogP5.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-9-oxo-N-propan-2-yloctadec-10-enamide?
The IUPAC name of (E)-9-oxo-N-propan-2-yloctadec-10-enamide (CID 53325365) is (E)-9-oxo-N-propan-2-yloctadec-10-enamide.
What is the SMILES notation for (E)-9-oxo-N-propan-2-yloctadec-10-enamide?
The canonical SMILES for (E)-9-oxo-N-propan-2-yloctadec-10-enamide is CCCCCCC/C=C/C(=O)CCCCCCCC(=O)NC(C)C.
What is the InChIKey of (E)-9-oxo-N-propan-2-yloctadec-10-enamide?
The InChIKey is PYOQQVQYYJTNOX-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H39NO2/c1-4-5-6-7-8-10-13-16-20(23)17-14-11-9-12-15-18-21(24)22-19(2)3/h13,16,19H,4-12,14-15,17-18H2,1-3H3,(H,22,24)/b16-13+.
What are the key properties of (E)-9-oxo-N-propan-2-yloctadec-10-enamide?
(E)-9-oxo-N-propan-2-yloctadec-10-enamide has a molecular weight of 337.55 g/mol, XLogP of 5.73, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-oxo-N-propan-2-yloctadec-10-enamide is sourced from PubChem (CID 53325365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).