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

C37H61NO3 — CID 162658993

IUPACN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(CO)(CO)CCc1ccc(CCCCCCCC)c2ccccc12
InChIInChI=1S/C37H61NO3/c1-3-5-7-9-11-12-13-14-15-17-19-25-36(41)38-37(30-39,31-40)29-28-33-27-26-32(22-18-16-10-8-6-4-2)34-23-20-21-24-35(33)34/h20-21,23-24,26-27,39-40H,3-19,22,25,28-31H2,1-2H3,(H,38,41)
InChIKeyQIVFVVMCSKVEAZ-UHFFFAOYSA-N
MW567.90 g/mol
LogP9.22
Rot. Bonds25

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

N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide (PubChem CID 162658993) has the molecular formula C37H61NO3 and a molecular weight of 567.90 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide
PubChem CID162658993
Molecular FormulaC37H61NO3
Molecular Weight567.90 g/mol
Exact Mass567.47
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(CO)(CO)CCc1ccc(CCCCCCCC)c2ccccc12
InChIInChI=1S/C37H61NO3/c1-3-5-7-9-11-12-13-14-15-17-19-25-36(41)38-37(30-39,31-40)29-28-33-27-26-32(22-18-16-10-8-6-4-2)34-23-20-21-24-35(33)34/h20-21,23-24,26-27,39-40H,3-19,22,25,28-31H2,1-2H3,(H,38,41)
InChIKeyQIVFVVMCSKVEAZ-UHFFFAOYSA-N
XLogP9.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 59.22
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]tetradecanamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide (CID 162658993) is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=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]tetradecanamide?
The InChIKey is QIVFVVMCSKVEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61NO3/c1-3-5-7-9-11-12-13-14-15-17-19-25-36(41)38-37(30-39,31-40)29-28-33-27-26-32(22-18-16-10-8-6-4-2)34-23-20-21-24-35(33)34/h20-21,23-24,26-27,39-40H,3-19,22,25,28-31H2,1-2H3,(H,38,41).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide?
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]tetradecanamide has a molecular weight of 567.90 g/mol, XLogP of 9.22, 25 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]tetradecanamide is sourced from PubChem (CID 162658993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).