7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen

C24H45NO2 — CID 154670114

IUPAC7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen
SMILESCC(C)CCC1=CCC2(C1)CC(C(=O)NCCCCCCCOC(C)C)C2.[H][H]
InChIInChI=1S/C24H43NO2.H2/c1-19(2)10-11-21-12-13-24(16-21)17-22(18-24)23(26)25-14-8-6-5-7-9-15-27-20(3)4;/h12,19-20,22H,5-11,13-18H2,1-4H3,(H,25,26);1H
InChIKeyXCKROFSMEPDSJF-UHFFFAOYSA-N
MW379.63 g/mol
LogP6.28
Rot. Bonds13

About 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen

7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen (PubChem CID 154670114) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen
PubChem CID154670114
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Name7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen
SMILESCC(C)CCC1=CCC2(C1)CC(C(=O)NCCCCCCCOC(C)C)C2.[H][H]
InChIInChI=1S/C24H43NO2.H2/c1-19(2)10-11-21-12-13-24(16-21)17-22(18-24)23(26)25-14-8-6-5-7-9-15-27-20(3)4;/h12,19-20,22H,5-11,13-18H2,1-4H3,(H,25,26);1H
InChIKeyXCKROFSMEPDSJF-UHFFFAOYSA-N
XLogP6.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 56.28
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 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen?
The IUPAC name of 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen (CID 154670114) is 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen.
What is the SMILES notation for 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen?
The canonical SMILES for 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen is CC(C)CCC1=CCC2(C1)CC(C(=O)NCCCCCCCOC(C)C)C2.[H][H].
What is the InChIKey of 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen?
The InChIKey is XCKROFSMEPDSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO2.H2/c1-19(2)10-11-21-12-13-24(16-21)17-22(18-24)23(26)25-14-8-6-5-7-9-15-27-20(3)4;/h12,19-20,22H,5-11,13-18H2,1-4H3,(H,25,26);1H.
What are the key properties of 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen?
7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen has a molecular weight of 379.63 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 154670114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).