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

C24H43NO2 — CID 154670115

IUPAC7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide
SMILESCC(C)CCC1=CCC2(C1)CC(C(=O)NCCCCCCCOC(C)C)C2
InChIInChI=1S/C24H43NO2/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)
InChIKeyKZZNZBCFTAPMMN-UHFFFAOYSA-N
MW377.61 g/mol
LogP6.03
Rot. Bonds13

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

7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide (PubChem CID 154670115) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide.

Molecular Properties

Compound Name7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide
PubChem CID154670115
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide
SMILESCC(C)CCC1=CCC2(C1)CC(C(=O)NCCCCCCCOC(C)C)C2
InChIInChI=1S/C24H43NO2/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)
InChIKeyKZZNZBCFTAPMMN-UHFFFAOYSA-N
XLogP6.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 56.03
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?
The IUPAC name of 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide (CID 154670115) is 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide.
What is the SMILES notation for 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide?
The canonical SMILES for 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide is CC(C)CCC1=CCC2(C1)CC(C(=O)NCCCCCCCOC(C)C)C2.
What is the InChIKey of 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide?
The InChIKey is KZZNZBCFTAPMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO2/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).
What are the key properties of 7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide?
7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide has a molecular weight of 377.61 g/mol, XLogP of 6.03, 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 is sourced from PubChem (CID 154670115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).