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

C30H53NO2 — CID 143858819

IUPAC12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane
SMILESCC.CC.CCCCC/C=C\C/C=C\C1=C2CCCCCC(=O)NCC(O)C2(C)C=CC1C
InChIInChI=1S/C26H41NO2.2C2H6/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;2*1-2/h8-9,12,15,18-19,21,24,28H,4-7,10-11,13-14,16-17,20H2,1-3H3,(H,27,29);2*1-2H3/b9-8-,15-12-;;
InChIKeyCQEYWJUHELIUID-WXGHPXAKSA-N
MW459.76 g/mol
LogP8.07
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;ethane

12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane (PubChem CID 143858819) has the molecular formula C30H53NO2 and a molecular weight of 459.76 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;ethane.

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;ethane
PubChem CID143858819
Molecular FormulaC30H53NO2
Molecular Weight459.76 g/mol
Exact Mass459.41
IUPAC Name12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane
SMILESCC.CC.CCCCC/C=C\C/C=C\C1=C2CCCCCC(=O)NCC(O)C2(C)C=CC1C
InChIInChI=1S/C26H41NO2.2C2H6/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;2*1-2/h8-9,12,15,18-19,21,24,28H,4-7,10-11,13-14,16-17,20H2,1-3H3,(H,27,29);2*1-2H3/b9-8-,15-12-;;
InChIKeyCQEYWJUHELIUID-WXGHPXAKSA-N
XLogP8.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 58.07
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'}

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

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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;ethane?
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;ethane (CID 143858819) is 12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane.
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;ethane?
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;ethane is CC.CC.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;ethane?
The InChIKey is CQEYWJUHELIUID-WXGHPXAKSA-N. The full InChI is InChI=1S/C26H41NO2.2C2H6/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;2*1-2/h8-9,12,15,18-19,21,24,28H,4-7,10-11,13-14,16-17,20H2,1-3H3,(H,27,29);2*1-2H3/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;ethane?
12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane has a molecular weight of 459.76 g/mol, XLogP of 8.07, 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;ethane is sourced from PubChem (CID 143858819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).