potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate

C21H35KO4 — CID 23668641

IUPACpotassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)CC1C(=O)[O-].[K+]
InChIInChI=1S/C21H36O4.K/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23;/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyNQEIIANRMIDQRR-UHFFFAOYSA-M
MW390.61 g/mol
LogP1.33
Rot. Bonds14

About potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate

potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate (PubChem CID 23668641) has the molecular formula C21H35KO4 and a molecular weight of 390.61 g/mol. Its IUPAC name is potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepotassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate
PubChem CID23668641
Molecular FormulaC21H35KO4
Molecular Weight390.61 g/mol
Exact Mass390.22
IUPAC Namepotassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)CC1C(=O)[O-].[K+]
InChIInChI=1S/C21H36O4.K/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23;/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyNQEIIANRMIDQRR-UHFFFAOYSA-M
XLogP1.33
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate?
The IUPAC name of potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate (CID 23668641) is potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate is CCCCCCC1C=CC(CCCCCCCC(=O)O)CC1C(=O)[O-].[K+].
What is the InChIKey of potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate?
The InChIKey is NQEIIANRMIDQRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36O4.K/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23;/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1.
What are the key properties of potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate?
potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate has a molecular weight of 390.61 g/mol, XLogP of 1.33, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 23668641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).