5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

C23H39NO2 — CID 21038564

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H39NO2/c1-4-5-6-7-8-9-13-20-21-16-18(15-19(21)17-22(20)25)12-10-11-14-23(26)24(2)3/h9,13,15,19-22,25H,4-8,10-12,14,16-17H2,1-3H3/b13-9+/t19-,20+,21-,22+/m0/s1
InChIKeyUJIJALXXOUIDBD-RXDMUJMVSA-N
MW361.57 g/mol
LogP5.10
Rot. Bonds11

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21038564) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21038564
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H39NO2/c1-4-5-6-7-8-9-13-20-21-16-18(15-19(21)17-22(20)25)12-10-11-14-23(26)24(2)3/h9,13,15,19-22,25H,4-8,10-12,14,16-17H2,1-3H3/b13-9+/t19-,20+,21-,22+/m0/s1
InChIKeyUJIJALXXOUIDBD-RXDMUJMVSA-N
XLogP5.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21038564) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is UJIJALXXOUIDBD-RXDMUJMVSA-N. The full InChI is InChI=1S/C23H39NO2/c1-4-5-6-7-8-9-13-20-21-16-18(15-19(21)17-22(20)25)12-10-11-14-23(26)24(2)3/h9,13,15,19-22,25H,4-8,10-12,14,16-17H2,1-3H3/b13-9+/t19-,20+,21-,22+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 361.57 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21038564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).