1-acetamido-4-methylcyclohexane-1-carboxylic acid

C10H17NO3 — CID 43163090

IUPAC1-acetamido-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C10H17NO3/c1-7-3-5-10(6-4-7,9(13)14)11-8(2)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyJPJANBPGVXZDAY-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.16
Rot. Bonds2

About 1-acetamido-4-methylcyclohexane-1-carboxylic acid

1-acetamido-4-methylcyclohexane-1-carboxylic acid (PubChem CID 43163090) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-acetamido-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-acetamido-4-methylcyclohexane-1-carboxylic acid
PubChem CID43163090
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name1-acetamido-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C10H17NO3/c1-7-3-5-10(6-4-7,9(13)14)11-8(2)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyJPJANBPGVXZDAY-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-acetamido-4-methylcyclohexane-1-carboxylic acid (CID 43163090) is 1-acetamido-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-acetamido-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-acetamido-4-methylcyclohexane-1-carboxylic acid is CC(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-acetamido-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JPJANBPGVXZDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7-3-5-10(6-4-7,9(13)14)11-8(2)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 1-acetamido-4-methylcyclohexane-1-carboxylic acid?
1-acetamido-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43163090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).