1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid

C16H27NO2 — CID 114228009

IUPAC1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C2/C=C\CCCCC2)C1
InChIInChI=1S/C16H27NO2/c1-2-16(15(18)19)11-8-12-17(13-16)14-9-6-4-3-5-7-10-14/h6,9,14H,2-5,7-8,10-13H2,1H3,(H,18,19)/b9-6-
InChIKeyBPWPBUIORBPJJV-TWGQIWQCSA-N
MW265.40 g/mol
LogP3.45
Rot. Bonds3

About 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid

1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 114228009) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID114228009
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C2/C=C\CCCCC2)C1
InChIInChI=1S/C16H27NO2/c1-2-16(15(18)19)11-8-12-17(13-16)14-9-6-4-3-5-7-10-14/h6,9,14H,2-5,7-8,10-13H2,1H3,(H,18,19)/b9-6-
InChIKeyBPWPBUIORBPJJV-TWGQIWQCSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
CID 117916261
3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid
CID 143393972
Carbon dioxide;2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
CID 159558060
1-[(E)-4,4-dimethylpent-2-enyl]piperidine-3-carboxylic acid
CID 165160276
3-[(Z)-but-2-enyl]piperidine-1,3-dicarboxylic acid
CID 174753115
3-[(E)-but-2-enyl]piperidine-1,3-dicarboxylic acid
CID 174753125
1-(Cyclohex-3-ene-1-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63134415
1-(2-Cyclopent-2-en-1-ylacetyl)-3-propylpiperidine-3-carboxylic acid
CID 63134457
1-But-3-en-2-yl-3-methylpiperidine-3-carboxylic acid
CID 63136411
1-But-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid
CID 63137520
1-But-3-en-2-yl-3-propylpiperidine-3-carboxylic acid
CID 63137584
1-Prop-2-enyl-3-propylpiperidine-3-carboxylic acid
CID 63140983

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid (CID 114228009) is 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C2/C=C\CCCCC2)C1.
What is the InChIKey of 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is BPWPBUIORBPJJV-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-16(15(18)19)11-8-12-17(13-16)14-9-6-4-3-5-7-10-14/h6,9,14H,2-5,7-8,10-13H2,1H3,(H,18,19)/b9-6-.
What are the key properties of 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid?
1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 265.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-cyclooct-2-en-1-yl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 114228009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).