2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid

C18H33NO4 — CID 21256831

IUPAC2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid
SMILESCCCC(NOC1CCCCO1)C(CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H33NO4/c1-2-8-16(19-23-17-11-6-7-12-22-17)15(18(20)21)13-14-9-4-3-5-10-14/h14-17,19H,2-13H2,1H3,(H,20,21)
InChIKeyGPBOMHKOSAVVML-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.87
Rot. Bonds9

About 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid

2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid (PubChem CID 21256831) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid
PubChem CID21256831
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid
SMILESCCCC(NOC1CCCCO1)C(CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H33NO4/c1-2-8-16(19-23-17-11-6-7-12-22-17)15(18(20)21)13-14-9-4-3-5-10-14/h14-17,19H,2-13H2,1H3,(H,20,21)
InChIKeyGPBOMHKOSAVVML-UHFFFAOYSA-N
XLogP3.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid (CID 21256831) is 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid is CCCC(NOC1CCCCO1)C(CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid?
The InChIKey is GPBOMHKOSAVVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-2-8-16(19-23-17-11-6-7-12-22-17)15(18(20)21)13-14-9-4-3-5-10-14/h14-17,19H,2-13H2,1H3,(H,20,21).
What are the key properties of 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid?
2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid has a molecular weight of 327.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-(oxan-2-yloxyamino)hexanoic acid is sourced from PubChem (CID 21256831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).