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

C30H47NO4 — CID 162669550

IUPACN-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)CCCCCCC)c2ccccc12
InChIInChI=1S/C30H47NO4/c1-3-5-7-9-11-17-29(34)31-30(23-32,24-33)21-20-25-18-19-28(27-16-13-12-15-26(25)27)35-22-14-10-8-6-4-2/h12-13,15-16,18-19,32-33H,3-11,14,17,20-24H2,1-2H3,(H,31,34)
InChIKeyCRWWNKBOGJIFQN-UHFFFAOYSA-N
MW485.71 g/mol
LogP6.32
Rot. Bonds19

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

N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide (PubChem CID 162669550) has the molecular formula C30H47NO4 and a molecular weight of 485.71 g/mol. Its IUPAC name is N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide.

Molecular Properties

Compound NameN-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide
PubChem CID162669550
Molecular FormulaC30H47NO4
Molecular Weight485.71 g/mol
Exact Mass485.35
IUPAC NameN-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)CCCCCCC)c2ccccc12
InChIInChI=1S/C30H47NO4/c1-3-5-7-9-11-17-29(34)31-30(23-32,24-33)21-20-25-18-19-28(27-16-13-12-15-26(25)27)35-22-14-10-8-6-4-2/h12-13,15-16,18-19,32-33H,3-11,14,17,20-24H2,1-2H3,(H,31,34)
InChIKeyCRWWNKBOGJIFQN-UHFFFAOYSA-N
XLogP6.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide?
The IUPAC name of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide (CID 162669550) is N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide.
What is the SMILES notation for N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide?
The canonical SMILES for N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide is CCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)CCCCCCC)c2ccccc12.
What is the InChIKey of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide?
The InChIKey is CRWWNKBOGJIFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO4/c1-3-5-7-9-11-17-29(34)31-30(23-32,24-33)21-20-25-18-19-28(27-16-13-12-15-26(25)27)35-22-14-10-8-6-4-2/h12-13,15-16,18-19,32-33H,3-11,14,17,20-24H2,1-2H3,(H,31,34).
What are the key properties of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide?
N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide has a molecular weight of 485.71 g/mol, XLogP of 6.32, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide is sourced from PubChem (CID 162669550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).