6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H21NO4 — CID 61432275

IUPAC6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC1CCCO1)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H21NO4/c1-15(9-10-5-4-8-19-10)13(16)11-6-2-3-7-12(11)14(17)18/h2-3,10-12H,4-9H2,1H3,(H,17,18)
InChIKeyCEMHDUJFSJXIJZ-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.29
Rot. Bonds4

About 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 61432275) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID61432275
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC1CCCO1)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H21NO4/c1-15(9-10-5-4-8-19-10)13(16)11-6-2-3-7-12(11)14(17)18/h2-3,10-12H,4-9H2,1H3,(H,17,18)
InChIKeyCEMHDUJFSJXIJZ-UHFFFAOYSA-N
XLogP1.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 61432275) is 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(CC1CCCO1)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CEMHDUJFSJXIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-15(9-10-5-4-8-19-10)13(16)11-6-2-3-7-12(11)14(17)18/h2-3,10-12H,4-9H2,1H3,(H,17,18).
What are the key properties of 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(oxolan-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 61432275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).