N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide

C26H43NO3 — CID 57262386

IUPACN-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide
SMILESCCCCCCC(C)(C)c1ccc(C(O)CCC2(NC(C)=O)CCCCC2)c(O)c1
InChIInChI=1S/C26H43NO3/c1-5-6-7-9-15-25(3,4)21-12-13-22(24(30)19-21)23(29)14-18-26(27-20(2)28)16-10-8-11-17-26/h12-13,19,23,29-30H,5-11,14-18H2,1-4H3,(H,27,28)
InChIKeyZHTMVXPWXNCLLG-UHFFFAOYSA-N
MW417.63 g/mol
LogP6.29
Rot. Bonds11

About N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide

N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide (PubChem CID 57262386) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide
PubChem CID57262386
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC NameN-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide
SMILESCCCCCCC(C)(C)c1ccc(C(O)CCC2(NC(C)=O)CCCCC2)c(O)c1
InChIInChI=1S/C26H43NO3/c1-5-6-7-9-15-25(3,4)21-12-13-22(24(30)19-21)23(29)14-18-26(27-20(2)28)16-10-8-11-17-26/h12-13,19,23,29-30H,5-11,14-18H2,1-4H3,(H,27,28)
InChIKeyZHTMVXPWXNCLLG-UHFFFAOYSA-N
XLogP6.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.29
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-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide?
The IUPAC name of N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide (CID 57262386) is N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide?
The canonical SMILES for N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide is CCCCCCC(C)(C)c1ccc(C(O)CCC2(NC(C)=O)CCCCC2)c(O)c1.
What is the InChIKey of N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide?
The InChIKey is ZHTMVXPWXNCLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-5-6-7-9-15-25(3,4)21-12-13-22(24(30)19-21)23(29)14-18-26(27-20(2)28)16-10-8-11-17-26/h12-13,19,23,29-30H,5-11,14-18H2,1-4H3,(H,27,28).
What are the key properties of N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide?
N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide has a molecular weight of 417.63 g/mol, XLogP of 6.29, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-hydroxy-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]propyl]cyclohexyl]acetamide is sourced from PubChem (CID 57262386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).