(2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide

C18H27NO4 — CID 132575015

IUPAC(2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide
SMILESCC(=O)/C=C/C=C/C(O)CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C18H27NO4/c1-15(20)10-8-9-12-16(21)11-6-4-5-7-13-17(22)19-14-18(2,3)23/h4-5,7-10,12-13,16,21,23H,6,11,14H2,1-3H3,(H,19,22)/b5-4+,10-8+,12-9+,13-7+
InChIKeyTYZQAUNZFBMABP-SOHRNAHQSA-N
MW321.42 g/mol
LogP1.83
Rot. Bonds10

About (2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide

(2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide (PubChem CID 132575015) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide.

Molecular Properties

Compound Name(2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide
PubChem CID132575015
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide
SMILESCC(=O)/C=C/C=C/C(O)CC/C=C/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C18H27NO4/c1-15(20)10-8-9-12-16(21)11-6-4-5-7-13-17(22)19-14-18(2,3)23/h4-5,7-10,12-13,16,21,23H,6,11,14H2,1-3H3,(H,19,22)/b5-4+,10-8+,12-9+,13-7+
InChIKeyTYZQAUNZFBMABP-SOHRNAHQSA-N
XLogP1.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide?
The IUPAC name of (2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide (CID 132575015) is (2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide.
What is the SMILES notation for (2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide?
The canonical SMILES for (2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide is CC(=O)/C=C/C=C/C(O)CC/C=C/C=C/C(=O)NCC(C)(C)O.
What is the InChIKey of (2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide?
The InChIKey is TYZQAUNZFBMABP-SOHRNAHQSA-N. The full InChI is InChI=1S/C18H27NO4/c1-15(20)10-8-9-12-16(21)11-6-4-5-7-13-17(22)19-14-18(2,3)23/h4-5,7-10,12-13,16,21,23H,6,11,14H2,1-3H3,(H,19,22)/b5-4+,10-8+,12-9+,13-7+.
What are the key properties of (2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide?
(2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide has a molecular weight of 321.42 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide is sourced from PubChem (CID 132575015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).