N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide

C33H53NO3 — CID 162663676

IUPACN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)NC(CO)(CO)CCc1ccc(CCCCCCCC)c2ccccc12
InChIInChI=1S/C33H53NO3/c1-3-5-7-9-11-13-15-21-32(37)34-33(26-35,27-36)25-24-29-23-22-28(18-14-12-10-8-6-4-2)30-19-16-17-20-31(29)30/h16-17,19-20,22-23,35-36H,3-15,18,21,24-27H2,1-2H3,(H,34,37)
InChIKeyFZWYPFYQOMDOLE-UHFFFAOYSA-N
MW511.79 g/mol
LogP7.66
Rot. Bonds21

About N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide

N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide (PubChem CID 162663676) has the molecular formula C33H53NO3 and a molecular weight of 511.79 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide
PubChem CID162663676
Molecular FormulaC33H53NO3
Molecular Weight511.79 g/mol
Exact Mass511.40
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)NC(CO)(CO)CCc1ccc(CCCCCCCC)c2ccccc12
InChIInChI=1S/C33H53NO3/c1-3-5-7-9-11-13-15-21-32(37)34-33(26-35,27-36)25-24-29-23-22-28(18-14-12-10-8-6-4-2)30-19-16-17-20-31(29)30/h16-17,19-20,22-23,35-36H,3-15,18,21,24-27H2,1-2H3,(H,34,37)
InChIKeyFZWYPFYQOMDOLE-UHFFFAOYSA-N
XLogP7.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 57.66
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-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide (CID 162663676) is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide is CCCCCCCCCC(=O)NC(CO)(CO)CCc1ccc(CCCCCCCC)c2ccccc12.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide?
The InChIKey is FZWYPFYQOMDOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO3/c1-3-5-7-9-11-13-15-21-32(37)34-33(26-35,27-36)25-24-29-23-22-28(18-14-12-10-8-6-4-2)30-19-16-17-20-31(29)30/h16-17,19-20,22-23,35-36H,3-15,18,21,24-27H2,1-2H3,(H,34,37).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide?
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide has a molecular weight of 511.79 g/mol, XLogP of 7.66, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]decanamide is sourced from PubChem (CID 162663676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).