N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide

C24H37NO3 — CID 10045765

IUPACN-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide
SMILESCCCCCCC1CCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1
InChIInChI=1S/C24H37NO3/c1-6-7-8-9-11-18-14-15-21(24(27)28-18)23(26)25-22-19(16(2)3)12-10-13-20(22)17(4)5/h10,12-13,16-18,21H,6-9,11,14-15H2,1-5H3,(H,25,26)
InChIKeyVJZFFUMYGQUPGF-UHFFFAOYSA-N
MW387.56 g/mol
LogP6.16
Rot. Bonds9

About N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide (PubChem CID 10045765) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide
PubChem CID10045765
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide
SMILESCCCCCCC1CCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1
InChIInChI=1S/C24H37NO3/c1-6-7-8-9-11-18-14-15-21(24(27)28-18)23(26)25-22-19(16(2)3)12-10-13-20(22)17(4)5/h10,12-13,16-18,21H,6-9,11,14-15H2,1-5H3,(H,25,26)
InChIKeyVJZFFUMYGQUPGF-UHFFFAOYSA-N
XLogP6.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide (CID 10045765) is N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide is CCCCCCC1CCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide?
The InChIKey is VJZFFUMYGQUPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3/c1-6-7-8-9-11-18-14-15-21(24(27)28-18)23(26)25-22-19(16(2)3)12-10-13-20(22)17(4)5/h10,12-13,16-18,21H,6-9,11,14-15H2,1-5H3,(H,25,26).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide has a molecular weight of 387.56 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-6-hexyl-2-oxooxane-3-carboxamide is sourced from PubChem (CID 10045765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).