6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C16H26N2O3 — CID 6468840

IUPAC6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCN1CCN(C(=O)C2CC(C)=C(C)CC2C(=O)O)CC1
InChIInChI=1S/C16H26N2O3/c1-4-17-5-7-18(8-6-17)15(19)13-9-11(2)12(3)10-14(13)16(20)21/h13-14H,4-10H2,1-3H3,(H,20,21)
InChIKeySPNVUIHLKRQAEW-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.60
Rot. Bonds3

About 6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 6468840) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID6468840
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCN1CCN(C(=O)C2CC(C)=C(C)CC2C(=O)O)CC1
InChIInChI=1S/C16H26N2O3/c1-4-17-5-7-18(8-6-17)15(19)13-9-11(2)12(3)10-14(13)16(20)21/h13-14H,4-10H2,1-3H3,(H,20,21)
InChIKeySPNVUIHLKRQAEW-UHFFFAOYSA-N
XLogP1.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.60
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-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 6468840) is 6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CCN1CCN(C(=O)C2CC(C)=C(C)CC2C(=O)O)CC1.
What is the InChIKey of 6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is SPNVUIHLKRQAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-17-5-7-18(8-6-17)15(19)13-9-11(2)12(3)10-14(13)16(20)21/h13-14H,4-10H2,1-3H3,(H,20,21).
What are the key properties of 6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6468840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).