(2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide

C18H31NO4 — CID 127025455

IUPAC(2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide
SMILESCCOC(/C=C/C=C/C(C)O)CC/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C18H31NO4/c1-5-23-16(11-7-6-10-15(2)20)12-8-9-13-17(21)19-14-18(3,4)22/h6-7,9-11,13,15-16,20,22H,5,8,12,14H2,1-4H3,(H,19,21)/b10-6+,11-7+,13-9+
InChIKeyQYFDCLLLDJSPJX-KZHHGSSRSA-N
MW325.45 g/mol
LogP2.11
Rot. Bonds11

About (2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide

(2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide (PubChem CID 127025455) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide.

Molecular Properties

Compound Name(2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide
PubChem CID127025455
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name(2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide
SMILESCCOC(/C=C/C=C/C(C)O)CC/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C18H31NO4/c1-5-23-16(11-7-6-10-15(2)20)12-8-9-13-17(21)19-14-18(3,4)22/h6-7,9-11,13,15-16,20,22H,5,8,12,14H2,1-4H3,(H,19,21)/b10-6+,11-7+,13-9+
InChIKeyQYFDCLLLDJSPJX-KZHHGSSRSA-N
XLogP2.11
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.11
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,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide?
The IUPAC name of (2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide (CID 127025455) is (2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide.
What is the SMILES notation for (2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide?
The canonical SMILES for (2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide is CCOC(/C=C/C=C/C(C)O)CC/C=C/C(=O)NCC(C)(C)O.
What is the InChIKey of (2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide?
The InChIKey is QYFDCLLLDJSPJX-KZHHGSSRSA-N. The full InChI is InChI=1S/C18H31NO4/c1-5-23-16(11-7-6-10-15(2)20)12-8-9-13-17(21)19-14-18(3,4)22/h6-7,9-11,13,15-16,20,22H,5,8,12,14H2,1-4H3,(H,19,21)/b10-6+,11-7+,13-9+.
What are the key properties of (2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide?
(2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide has a molecular weight of 325.45 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E,9E)-6-ethoxy-11-hydroxy-N-(2-hydroxy-2-methylpropyl)dodeca-2,7,9-trienamide is sourced from PubChem (CID 127025455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).