N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide

C26H37NO3 — CID 22086135

IUPACN-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide
SMILESCCCCCCCC(=O)NCC(c1cc(C)cc(C)c1O)c1cc(C)cc(C)c1O
InChIInChI=1S/C26H37NO3/c1-6-7-8-9-10-11-24(28)27-16-23(21-14-17(2)12-19(4)25(21)29)22-15-18(3)13-20(5)26(22)30/h12-15,23,29-30H,6-11,16H2,1-5H3,(H,27,28)
InChIKeyZOLJICGNQPJCEP-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.94
Rot. Bonds10

About N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide

N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide (PubChem CID 22086135) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide.

Molecular Properties

Compound NameN-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide
PubChem CID22086135
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC NameN-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide
SMILESCCCCCCCC(=O)NCC(c1cc(C)cc(C)c1O)c1cc(C)cc(C)c1O
InChIInChI=1S/C26H37NO3/c1-6-7-8-9-10-11-24(28)27-16-23(21-14-17(2)12-19(4)25(21)29)22-15-18(3)13-20(5)26(22)30/h12-15,23,29-30H,6-11,16H2,1-5H3,(H,27,28)
InChIKeyZOLJICGNQPJCEP-UHFFFAOYSA-N
XLogP5.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide?
The IUPAC name of N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide (CID 22086135) is N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide.
What is the SMILES notation for N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide?
The canonical SMILES for N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide is CCCCCCCC(=O)NCC(c1cc(C)cc(C)c1O)c1cc(C)cc(C)c1O.
What is the InChIKey of N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide?
The InChIKey is ZOLJICGNQPJCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3/c1-6-7-8-9-10-11-24(28)27-16-23(21-14-17(2)12-19(4)25(21)29)22-15-18(3)13-20(5)26(22)30/h12-15,23,29-30H,6-11,16H2,1-5H3,(H,27,28).
What are the key properties of N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide?
N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide has a molecular weight of 411.59 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(2-hydroxy-3,5-dimethylphenyl)ethyl]octanamide is sourced from PubChem (CID 22086135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).