(2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide

C16H26N2O3 — CID 44561545

IUPAC(2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide
SMILESC/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@@H](N)CCO
InChIInChI=1S/C16H26N2O3/c1-13(5-3-7-14(2)12-20)6-4-8-16(21)18-11-15(17)9-10-19/h4,6-8,12,15,19H,3,5,9-11,17H2,1-2H3,(H,18,21)/b8-4+,13-6+,14-7+/t15-/m0/s1
InChIKeyQRTBWRPXUZOPJH-RHICHBDMSA-N
MW294.40 g/mol
LogP1.24
Rot. Bonds10

About (2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide

(2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide (PubChem CID 44561545) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide.

Molecular Properties

Compound Name(2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide
PubChem CID44561545
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name(2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide
SMILESC/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@@H](N)CCO
InChIInChI=1S/C16H26N2O3/c1-13(5-3-7-14(2)12-20)6-4-8-16(21)18-11-15(17)9-10-19/h4,6-8,12,15,19H,3,5,9-11,17H2,1-2H3,(H,18,21)/b8-4+,13-6+,14-7+/t15-/m0/s1
InChIKeyQRTBWRPXUZOPJH-RHICHBDMSA-N
XLogP1.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide?
The IUPAC name of (2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide (CID 44561545) is (2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide.
What is the SMILES notation for (2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide?
The canonical SMILES for (2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide is C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@@H](N)CCO.
What is the InChIKey of (2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide?
The InChIKey is QRTBWRPXUZOPJH-RHICHBDMSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-13(5-3-7-14(2)12-20)6-4-8-16(21)18-11-15(17)9-10-19/h4,6-8,12,15,19H,3,5,9-11,17H2,1-2H3,(H,18,21)/b8-4+,13-6+,14-7+/t15-/m0/s1.
What are the key properties of (2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide?
(2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide has a molecular weight of 294.40 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8E)-N-[(2S)-2-amino-4-hydroxybutyl]-5,9-dimethyl-10-oxodeca-2,4,8-trienamide is sourced from PubChem (CID 44561545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).