sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate

C21H35NaO4 — CID 23668642

IUPACsodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)[O-])CC1C(=O)O.[Na+]
InChIInChI=1S/C21H36O4.Na/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
InChIKeyZNBZNWFTONMVPR-UHFFFAOYSA-M
MW374.50 g/mol
LogP1.33
Rot. Bonds14

About sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate

sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate (PubChem CID 23668642) has the molecular formula C21H35NaO4 and a molecular weight of 374.50 g/mol. Its IUPAC name is sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate.

Molecular Properties

Compound Namesodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate
PubChem CID23668642
Molecular FormulaC21H35NaO4
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Namesodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)[O-])CC1C(=O)O.[Na+]
InChIInChI=1S/C21H36O4.Na/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
InChIKeyZNBZNWFTONMVPR-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 ≤ 500374.50
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 sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate?
The IUPAC name of sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate (CID 23668642) is sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate.
What is the SMILES notation for sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate?
The canonical SMILES for sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate is CCCCCCC1C=CC(CCCCCCCC(=O)[O-])CC1C(=O)O.[Na+].
What is the InChIKey of sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate?
The InChIKey is ZNBZNWFTONMVPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36O4.Na/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 sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate?
sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate has a molecular weight of 374.50 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 sodium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate is sourced from PubChem (CID 23668642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).