1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid

C24H43NO2 — CID 57220084

IUPAC1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
SMILESCCCCCCCC1CCC(C2(C(=O)O)CCC(N3CCCC3)CC2)CC1
InChIInChI=1S/C24H43NO2/c1-2-3-4-5-6-9-20-10-12-21(13-11-20)24(23(26)27)16-14-22(15-17-24)25-18-7-8-19-25/h20-22H,2-19H2,1H3,(H,26,27)
InChIKeyGZXLRRPTEBBXQB-UHFFFAOYSA-N
MW377.61 g/mol
LogP6.26
Rot. Bonds9

About 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid

1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid (PubChem CID 57220084) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
PubChem CID57220084
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
SMILESCCCCCCCC1CCC(C2(C(=O)O)CCC(N3CCCC3)CC2)CC1
InChIInChI=1S/C24H43NO2/c1-2-3-4-5-6-9-20-10-12-21(13-11-20)24(23(26)27)16-14-22(15-17-24)25-18-7-8-19-25/h20-22H,2-19H2,1H3,(H,26,27)
InChIKeyGZXLRRPTEBBXQB-UHFFFAOYSA-N
XLogP6.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid (CID 57220084) is 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid is CCCCCCCC1CCC(C2(C(=O)O)CCC(N3CCCC3)CC2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The InChIKey is GZXLRRPTEBBXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO2/c1-2-3-4-5-6-9-20-10-12-21(13-11-20)24(23(26)27)16-14-22(15-17-24)25-18-7-8-19-25/h20-22H,2-19H2,1H3,(H,26,27).
What are the key properties of 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid has a molecular weight of 377.61 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57220084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).