(3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate

C16H27NO3 — CID 86997638

IUPAC(3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate
SMILESCC1CCCC(OC(=O)CN2CCCCCCC2=O)C1
InChIInChI=1S/C16H27NO3/c1-13-7-6-8-14(11-13)20-16(19)12-17-10-5-3-2-4-9-15(17)18/h13-14H,2-12H2,1H3
InChIKeyGEMYMJYGQQSIIK-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.90
Rot. Bonds3

About (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate

(3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate (PubChem CID 86997638) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate
PubChem CID86997638
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate
SMILESCC1CCCC(OC(=O)CN2CCCCCCC2=O)C1
InChIInChI=1S/C16H27NO3/c1-13-7-6-8-14(11-13)20-16(19)12-17-10-5-3-2-4-9-15(17)18/h13-14H,2-12H2,1H3
InChIKeyGEMYMJYGQQSIIK-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate?
The IUPAC name of (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate (CID 86997638) is (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate.
What is the SMILES notation for (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate?
The canonical SMILES for (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate is CC1CCCC(OC(=O)CN2CCCCCCC2=O)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate?
The InChIKey is GEMYMJYGQQSIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-13-7-6-8-14(11-13)20-16(19)12-17-10-5-3-2-4-9-15(17)18/h13-14H,2-12H2,1H3.
What are the key properties of (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate?
(3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate has a molecular weight of 281.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate is sourced from PubChem (CID 86997638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).