2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

C22H31NO5 — CID 87571296

IUPAC2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H31NO5/c1-16(19-11-10-18-8-3-4-9-20(18)13-19)23-28-12-6-5-7-17-14-26-22(2,21(24)25)27-15-17/h10-11,13,17H,3-9,12,14-15H2,1-2H3,(H,24,25)
InChIKeyRIOISYVPHJWVFI-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.94
Rot. Bonds8

About 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 87571296) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID87571296
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCC(=NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H31NO5/c1-16(19-11-10-18-8-3-4-9-20(18)13-19)23-28-12-6-5-7-17-14-26-22(2,21(24)25)27-15-17/h10-11,13,17H,3-9,12,14-15H2,1-2H3,(H,24,25)
InChIKeyRIOISYVPHJWVFI-UHFFFAOYSA-N
XLogP3.94
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 87571296) is 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is CC(=NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is RIOISYVPHJWVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-16(19-11-10-18-8-3-4-9-20(18)13-19)23-28-12-6-5-7-17-14-26-22(2,21(24)25)27-15-17/h10-11,13,17H,3-9,12,14-15H2,1-2H3,(H,24,25).
What are the key properties of 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 389.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 87571296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).