12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one

C26H41NO2 — CID 143858820

IUPAC12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one
SMILESCCCCC/C=C\C/C=C\C1=C2CCCCCC(=O)NCC(O)C2(C)C=CC1C
InChIInChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-12-15-22-21(2)18-19-26(3)23(22)16-13-11-14-17-25(29)27-20-24(26)28/h8-9,12,15,18-19,21,24,28H,4-7,10-11,13-14,16-17,20H2,1-3H3,(H,27,29)/b9-8-,15-12-
InChIKeyVYZSPLZSVVXFDW-FVCILMKBSA-N
MW399.62 g/mol
LogP6.02
Rot. Bonds7

About 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one

12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one (PubChem CID 143858820) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one.

Molecular Properties

Compound Name12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one
PubChem CID143858820
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one
SMILESCCCCC/C=C\C/C=C\C1=C2CCCCCC(=O)NCC(O)C2(C)C=CC1C
InChIInChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-12-15-22-21(2)18-19-26(3)23(22)16-13-11-14-17-25(29)27-20-24(26)28/h8-9,12,15,18-19,21,24,28H,4-7,10-11,13-14,16-17,20H2,1-3H3,(H,27,29)/b9-8-,15-12-
InChIKeyVYZSPLZSVVXFDW-FVCILMKBSA-N
XLogP6.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.02
H-Bond Donors ≤ 52
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 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one?
The IUPAC name of 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one (CID 143858820) is 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one.
What is the SMILES notation for 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one?
The canonical SMILES for 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one is CCCCC/C=C\C/C=C\C1=C2CCCCCC(=O)NCC(O)C2(C)C=CC1C.
What is the InChIKey of 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one?
The InChIKey is VYZSPLZSVVXFDW-FVCILMKBSA-N. The full InChI is InChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-12-15-22-21(2)18-19-26(3)23(22)16-13-11-14-17-25(29)27-20-24(26)28/h8-9,12,15,18-19,21,24,28H,4-7,10-11,13-14,16-17,20H2,1-3H3,(H,27,29)/b9-8-,15-12-.
What are the key properties of 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one?
12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one has a molecular weight of 399.62 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one is sourced from PubChem (CID 143858820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).