N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide

C25H41NO3 — CID 10250601

IUPACN-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)CCCCCCCCCCO
InChIInChI=1S/C25H41NO3/c1-19(2)22-15-13-16-23(20(3)4)25(22)26-24(29)18-21(28)14-11-9-7-5-6-8-10-12-17-27/h13,15-16,19-20,27H,5-12,14,17-18H2,1-4H3,(H,26,29)
InChIKeyROLYUIWFPJVSNZ-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.33
Rot. Bonds15

About N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide

N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide (PubChem CID 10250601) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide
PubChem CID10250601
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)CCCCCCCCCCO
InChIInChI=1S/C25H41NO3/c1-19(2)22-15-13-16-23(20(3)4)25(22)26-24(29)18-21(28)14-11-9-7-5-6-8-10-12-17-27/h13,15-16,19-20,27H,5-12,14,17-18H2,1-4H3,(H,26,29)
InChIKeyROLYUIWFPJVSNZ-UHFFFAOYSA-N
XLogP6.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.33
H-Bond Donors ≤ 52
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]-13-hydroxy-3-oxotridecanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide (CID 10250601) is N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)CCCCCCCCCCO.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide?
The InChIKey is ROLYUIWFPJVSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-19(2)22-15-13-16-23(20(3)4)25(22)26-24(29)18-21(28)14-11-9-7-5-6-8-10-12-17-27/h13,15-16,19-20,27H,5-12,14,17-18H2,1-4H3,(H,26,29).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide?
N-[2,6-di(propan-2-yl)phenyl]-13-hydroxy-3-oxotridecanamide has a molecular weight of 403.61 g/mol, XLogP of 6.33, 15 rotatable bonds, 2 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]-13-hydroxy-3-oxotridecanamide is sourced from PubChem (CID 10250601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).