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

C29H49NO2 — CID 10366149

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide
SMILESCCCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H49NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-25(31)22-28(32)30-29-26(23(2)3)20-18-21-27(29)24(4)5/h18,20-21,23-24H,6-17,19,22H2,1-5H3,(H,30,32)
InChIKeyHVPZIGLUKKZVHV-UHFFFAOYSA-N
MW443.72 g/mol
LogP8.92
Rot. Bonds18

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

N-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide (PubChem CID 10366149) has the molecular formula C29H49NO2 and a molecular weight of 443.72 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide
PubChem CID10366149
Molecular FormulaC29H49NO2
Molecular Weight443.72 g/mol
Exact Mass443.38
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide
SMILESCCCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H49NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-25(31)22-28(32)30-29-26(23(2)3)20-18-21-27(29)24(4)5/h18,20-21,23-24H,6-17,19,22H2,1-5H3,(H,30,32)
InChIKeyHVPZIGLUKKZVHV-UHFFFAOYSA-N
XLogP8.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 58.92
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-oxoheptadecanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide (CID 10366149) is N-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide is CCCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide?
The InChIKey is HVPZIGLUKKZVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-25(31)22-28(32)30-29-26(23(2)3)20-18-21-27(29)24(4)5/h18,20-21,23-24H,6-17,19,22H2,1-5H3,(H,30,32).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-oxoheptadecanamide has a molecular weight of 443.72 g/mol, XLogP of 8.92, 18 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-oxoheptadecanamide is sourced from PubChem (CID 10366149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).