(2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide

C18H31NO3 — CID 171117773

IUPAC(2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide
SMILESCCCCCCC(=O)CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)/b8-7+,14-11+
InChIKeyFIGNHNKYVQYJHG-DQBULIGTSA-N
MW309.45 g/mol
LogP3.31
Rot. Bonds12

About (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide

(2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide (PubChem CID 171117773) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide
PubChem CID171117773
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide
SMILESCCCCCCC(=O)CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)/b8-7+,14-11+
InChIKeyFIGNHNKYVQYJHG-DQBULIGTSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide (CID 171117773) is (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide is CCCCCCC(=O)CC/C=C/C=C/C(=O)NCC(C)(C)O.
What is the InChIKey of (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide?
The InChIKey is FIGNHNKYVQYJHG-DQBULIGTSA-N. The full InChI is InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)/b8-7+,14-11+.
What are the key properties of (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide?
(2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide has a molecular weight of 309.45 g/mol, XLogP of 3.31, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(2-hydroxy-2-methylpropyl)-8-oxotetradeca-2,4-dienamide is sourced from PubChem (CID 171117773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).