(2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate

C18H31NO5 — CID 91408337

IUPAC(2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate
SMILESCC(=O)OC1(C(N)C(=O)OC(C(=O)C(C)C)C(C)C)CCCCC1
InChIInChI=1S/C18H31NO5/c1-11(2)14(21)15(12(3)4)23-17(22)16(19)18(24-13(5)20)9-7-6-8-10-18/h11-12,15-16H,6-10,19H2,1-5H3
InChIKeyNKPCTGOUIWTTHO-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.37
Rot. Bonds7

About (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate

(2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate (PubChem CID 91408337) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate.

Molecular Properties

Compound Name(2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate
PubChem CID91408337
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate
SMILESCC(=O)OC1(C(N)C(=O)OC(C(=O)C(C)C)C(C)C)CCCCC1
InChIInChI=1S/C18H31NO5/c1-11(2)14(21)15(12(3)4)23-17(22)16(19)18(24-13(5)20)9-7-6-8-10-18/h11-12,15-16H,6-10,19H2,1-5H3
InChIKeyNKPCTGOUIWTTHO-UHFFFAOYSA-N
XLogP2.37
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate?
The IUPAC name of (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate (CID 91408337) is (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate.
What is the SMILES notation for (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate?
The canonical SMILES for (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate is CC(=O)OC1(C(N)C(=O)OC(C(=O)C(C)C)C(C)C)CCCCC1.
What is the InChIKey of (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate?
The InChIKey is NKPCTGOUIWTTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-11(2)14(21)15(12(3)4)23-17(22)16(19)18(24-13(5)20)9-7-6-8-10-18/h11-12,15-16H,6-10,19H2,1-5H3.
What are the key properties of (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate?
(2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate has a molecular weight of 341.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate is sourced from PubChem (CID 91408337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).