6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H19NO5 — CID 60662599

IUPAC6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N(CCO)CCO
InChIInChI=1S/C12H19NO5/c14-7-5-13(6-8-15)11(16)9-3-1-2-4-10(9)12(17)18/h1-2,9-10,14-15H,3-8H2,(H,17,18)
InChIKeyUNPLJQBYNZZZQQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.53
Rot. Bonds6

About 6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60662599) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60662599
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N(CCO)CCO
InChIInChI=1S/C12H19NO5/c14-7-5-13(6-8-15)11(16)9-3-1-2-4-10(9)12(17)18/h1-2,9-10,14-15H,3-8H2,(H,17,18)
InChIKeyUNPLJQBYNZZZQQ-UHFFFAOYSA-N
XLogP-0.53
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60662599) is 6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)N(CCO)CCO.
What is the InChIKey of 6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UNPLJQBYNZZZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c14-7-5-13(6-8-15)11(16)9-3-1-2-4-10(9)12(17)18/h1-2,9-10,14-15H,3-8H2,(H,17,18).
What are the key properties of 6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(2-hydroxyethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60662599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).