N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide

C18H31NO3 — CID 88545392

IUPACN-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
SMILESC=CCCCCC(=O)NC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC
InChIInChI=1S/C18H31NO3/c1-6-8-9-10-11-17(20)19-13-14(3)12-15(4)18(21)16(7-2)22-5/h6-7,12,15-16,18,21H,1-2,8-11,13H2,3-5H3,(H,19,20)/b14-12-/t15-,16?,18+/m1/s1
InChIKeyWLKOXGOZCBAGLK-INUDVONYSA-N
MW309.45 g/mol
LogP2.99
Rot. Bonds12

About N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide

N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide (PubChem CID 88545392) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide.

Molecular Properties

Compound NameN-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
PubChem CID88545392
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC NameN-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
SMILESC=CCCCCC(=O)NC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC
InChIInChI=1S/C18H31NO3/c1-6-8-9-10-11-17(20)19-13-14(3)12-15(4)18(21)16(7-2)22-5/h6-7,12,15-16,18,21H,1-2,8-11,13H2,3-5H3,(H,19,20)/b14-12-/t15-,16?,18+/m1/s1
InChIKeyWLKOXGOZCBAGLK-INUDVONYSA-N
XLogP2.99
TPSA58.56 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 ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide?
The IUPAC name of N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide (CID 88545392) is N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide.
What is the SMILES notation for N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide?
The canonical SMILES for N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide is C=CCCCCC(=O)NC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC.
What is the InChIKey of N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide?
The InChIKey is WLKOXGOZCBAGLK-INUDVONYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-6-8-9-10-11-17(20)19-13-14(3)12-15(4)18(21)16(7-2)22-5/h6-7,12,15-16,18,21H,1-2,8-11,13H2,3-5H3,(H,19,20)/b14-12-/t15-,16?,18+/m1/s1.
What are the key properties of N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide?
N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide has a molecular weight of 309.45 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide is sourced from PubChem (CID 88545392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).