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

C27H45NO2 — CID 10251296

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide
SMILESCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H45NO2/c1-6-7-8-9-10-11-12-13-14-15-17-23(29)20-26(30)28-27-24(21(2)3)18-16-19-25(27)22(4)5/h16,18-19,21-22H,6-15,17,20H2,1-5H3,(H,28,30)
InChIKeySWGZDJBPADFHDL-UHFFFAOYSA-N
MW415.66 g/mol
LogP8.14
Rot. Bonds16

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

N-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide (PubChem CID 10251296) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide
PubChem CID10251296
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide
SMILESCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H45NO2/c1-6-7-8-9-10-11-12-13-14-15-17-23(29)20-26(30)28-27-24(21(2)3)18-16-19-25(27)22(4)5/h16,18-19,21-22H,6-15,17,20H2,1-5H3,(H,28,30)
InChIKeySWGZDJBPADFHDL-UHFFFAOYSA-N
XLogP8.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 58.14
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-oxopentadecanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide (CID 10251296) is N-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide is CCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide?
The InChIKey is SWGZDJBPADFHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO2/c1-6-7-8-9-10-11-12-13-14-15-17-23(29)20-26(30)28-27-24(21(2)3)18-16-19-25(27)22(4)5/h16,18-19,21-22H,6-15,17,20H2,1-5H3,(H,28,30).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-oxopentadecanamide has a molecular weight of 415.66 g/mol, XLogP of 8.14, 16 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-oxopentadecanamide is sourced from PubChem (CID 10251296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).