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

C31H49NO3 — CID 162646792

IUPACN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)CCCCCCC)c2ccccc12
InChIInChI=1S/C31H49NO3/c1-3-5-7-9-11-12-16-26-20-21-27(29-18-15-14-17-28(26)29)22-23-31(24-33,25-34)32-30(35)19-13-10-8-6-4-2/h14-15,17-18,20-21,33-34H,3-13,16,19,22-25H2,1-2H3,(H,32,35)
InChIKeyHVHBGDBQYUAQTG-UHFFFAOYSA-N
MW483.74 g/mol
LogP6.88
Rot. Bonds19

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

N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide (PubChem CID 162646792) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide
PubChem CID162646792
Molecular FormulaC31H49NO3
Molecular Weight483.74 g/mol
Exact Mass483.37
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)CCCCCCC)c2ccccc12
InChIInChI=1S/C31H49NO3/c1-3-5-7-9-11-12-16-26-20-21-27(29-18-15-14-17-28(26)29)22-23-31(24-33,25-34)32-30(35)19-13-10-8-6-4-2/h14-15,17-18,20-21,33-34H,3-13,16,19,22-25H2,1-2H3,(H,32,35)
InChIKeyHVHBGDBQYUAQTG-UHFFFAOYSA-N
XLogP6.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 56.88
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]octanamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide (CID 162646792) is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide is CCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)CCCCCCC)c2ccccc12.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide?
The InChIKey is HVHBGDBQYUAQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO3/c1-3-5-7-9-11-12-16-26-20-21-27(29-18-15-14-17-28(26)29)22-23-31(24-33,25-34)32-30(35)19-13-10-8-6-4-2/h14-15,17-18,20-21,33-34H,3-13,16,19,22-25H2,1-2H3,(H,32,35).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide?
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]octanamide has a molecular weight of 483.74 g/mol, XLogP of 6.88, 19 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]octanamide is sourced from PubChem (CID 162646792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).