4-(acetamidomethyl)cyclohexene-1-carboxylic acid

C10H15NO3 — CID 70190099

IUPAC4-(acetamidomethyl)cyclohexene-1-carboxylic acid
SMILESCC(=O)NCC1CC=C(C(=O)O)CC1
InChIInChI=1S/C10H15NO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h4,8H,2-3,5-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyKCQLQWVXAZRYOV-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.93
Rot. Bonds3

About 4-(acetamidomethyl)cyclohexene-1-carboxylic acid

4-(acetamidomethyl)cyclohexene-1-carboxylic acid (PubChem CID 70190099) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-(acetamidomethyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-(acetamidomethyl)cyclohexene-1-carboxylic acid
PubChem CID70190099
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-(acetamidomethyl)cyclohexene-1-carboxylic acid
SMILESCC(=O)NCC1CC=C(C(=O)O)CC1
InChIInChI=1S/C10H15NO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h4,8H,2-3,5-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyKCQLQWVXAZRYOV-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(acetamidomethyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 4-(acetamidomethyl)cyclohexene-1-carboxylic acid (CID 70190099) is 4-(acetamidomethyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-(acetamidomethyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 4-(acetamidomethyl)cyclohexene-1-carboxylic acid is CC(=O)NCC1CC=C(C(=O)O)CC1.
What is the InChIKey of 4-(acetamidomethyl)cyclohexene-1-carboxylic acid?
The InChIKey is KCQLQWVXAZRYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h4,8H,2-3,5-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-(acetamidomethyl)cyclohexene-1-carboxylic acid?
4-(acetamidomethyl)cyclohexene-1-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetamidomethyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 70190099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).