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

C25H41NO2 — CID 10091638

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide
SMILESCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H41NO2/c1-6-7-8-9-10-11-12-13-15-21(27)18-24(28)26-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-17,19-20H,6-13,15,18H2,1-5H3,(H,26,28)
InChIKeyDMUKPDVDIQPXFA-UHFFFAOYSA-N
MW387.61 g/mol
LogP7.36
Rot. Bonds14

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

N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide (PubChem CID 10091638) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide
PubChem CID10091638
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide
SMILESCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H41NO2/c1-6-7-8-9-10-11-12-13-15-21(27)18-24(28)26-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-17,19-20H,6-13,15,18H2,1-5H3,(H,26,28)
InChIKeyDMUKPDVDIQPXFA-UHFFFAOYSA-N
XLogP7.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-3-oxotridecanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide (CID 10091638) is N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide is CCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide?
The InChIKey is DMUKPDVDIQPXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2/c1-6-7-8-9-10-11-12-13-15-21(27)18-24(28)26-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-17,19-20H,6-13,15,18H2,1-5H3,(H,26,28).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide has a molecular weight of 387.61 g/mol, XLogP of 7.36, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-oxotridecanamide is sourced from PubChem (CID 10091638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).