2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid

C15H27NO2 — CID 64527329

IUPAC2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid
SMILESCC1CCC(CC(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C15H27NO2/c1-13-6-8-15(9-7-13,12-14(17)18)16-10-4-2-3-5-11-16/h13H,2-12H2,1H3,(H,17,18)
InChIKeyYZMUIOHSJXMNCX-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.29
Rot. Bonds3

About 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid

2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid (PubChem CID 64527329) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid
PubChem CID64527329
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid
SMILESCC1CCC(CC(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C15H27NO2/c1-13-6-8-15(9-7-13,12-14(17)18)16-10-4-2-3-5-11-16/h13H,2-12H2,1H3,(H,17,18)
InChIKeyYZMUIOHSJXMNCX-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid?
The IUPAC name of 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid (CID 64527329) is 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid is CC1CCC(CC(=O)O)(N2CCCCCC2)CC1.
What is the InChIKey of 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid?
The InChIKey is YZMUIOHSJXMNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-13-6-8-15(9-7-13,12-14(17)18)16-10-4-2-3-5-11-16/h13H,2-12H2,1H3,(H,17,18).
What are the key properties of 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid?
2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid has a molecular weight of 253.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid is sourced from PubChem (CID 64527329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).