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

C29H45NO3 — CID 162660818

IUPACN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)CCCCC)c2ccccc12
InChIInChI=1S/C29H45NO3/c1-3-5-7-8-9-11-14-24-18-19-25(27-16-13-12-15-26(24)27)20-21-29(22-31,23-32)30-28(33)17-10-6-4-2/h12-13,15-16,18-19,31-32H,3-11,14,17,20-23H2,1-2H3,(H,30,33)
InChIKeyAJDAAQIAIHVUSB-UHFFFAOYSA-N
MW455.68 g/mol
LogP6.10
Rot. Bonds17

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

N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide (PubChem CID 162660818) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide
PubChem CID162660818
Molecular FormulaC29H45NO3
Molecular Weight455.68 g/mol
Exact Mass455.34
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)CCCCC)c2ccccc12
InChIInChI=1S/C29H45NO3/c1-3-5-7-8-9-11-14-24-18-19-25(27-16-13-12-15-26(24)27)20-21-29(22-31,23-32)30-28(33)17-10-6-4-2/h12-13,15-16,18-19,31-32H,3-11,14,17,20-23H2,1-2H3,(H,30,33)
InChIKeyAJDAAQIAIHVUSB-UHFFFAOYSA-N
XLogP6.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 56.10
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]hexanamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide (CID 162660818) is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide is CCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)CCCCC)c2ccccc12.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide?
The InChIKey is AJDAAQIAIHVUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO3/c1-3-5-7-8-9-11-14-24-18-19-25(27-16-13-12-15-26(24)27)20-21-29(22-31,23-32)30-28(33)17-10-6-4-2/h12-13,15-16,18-19,31-32H,3-11,14,17,20-23H2,1-2H3,(H,30,33).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide?
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]hexanamide has a molecular weight of 455.68 g/mol, XLogP of 6.10, 17 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]hexanamide is sourced from PubChem (CID 162660818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).