ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid

C14H29NO2 — CID 143432431

IUPACethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid
SMILESCC.CC.CCCNC1CC=CCC1C(=O)O
InChIInChI=1S/C10H17NO2.2C2H6/c1-2-7-11-9-6-4-3-5-8(9)10(12)13;2*1-2/h3-4,8-9,11H,2,5-7H2,1H3,(H,12,13);2*1-2H3
InChIKeyFIAFPJUYZHZSKE-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.46
Rot. Bonds4

About ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid

ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid (PubChem CID 143432431) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Nameethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid
PubChem CID143432431
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nameethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid
SMILESCC.CC.CCCNC1CC=CCC1C(=O)O
InChIInChI=1S/C10H17NO2.2C2H6/c1-2-7-11-9-6-4-3-5-8(9)10(12)13;2*1-2/h3-4,8-9,11H,2,5-7H2,1H3,(H,12,13);2*1-2H3
InChIKeyFIAFPJUYZHZSKE-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid (CID 143432431) is ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid is CC.CC.CCCNC1CC=CCC1C(=O)O.
What is the InChIKey of ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FIAFPJUYZHZSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.2C2H6/c1-2-7-11-9-6-4-3-5-8(9)10(12)13;2*1-2/h3-4,8-9,11H,2,5-7H2,1H3,(H,12,13);2*1-2H3.
What are the key properties of ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid?
ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 243.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(propylamino)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 143432431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).