sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate

C14H21NaO3 — CID 23717446

IUPACsodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate
SMILESC=COC1C=C(CCCCCC(=O)[O-])CCC1.[Na+]
InChIInChI=1S/C14H22O3.Na/c1-2-17-13-9-6-8-12(11-13)7-4-3-5-10-14(15)16;/h2,11,13H,1,3-10H2,(H,15,16);/q;+1/p-1
InChIKeyMZBZMDSPHTYREQ-UHFFFAOYSA-M
MW260.31 g/mol
LogP-0.67
Rot. Bonds8

About sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate

sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate (PubChem CID 23717446) has the molecular formula C14H21NaO3 and a molecular weight of 260.31 g/mol. Its IUPAC name is sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate.

Molecular Properties

Compound Namesodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate
PubChem CID23717446
Molecular FormulaC14H21NaO3
Molecular Weight260.31 g/mol
Exact Mass260.14
IUPAC Namesodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate
SMILESC=COC1C=C(CCCCCC(=O)[O-])CCC1.[Na+]
InChIInChI=1S/C14H22O3.Na/c1-2-17-13-9-6-8-12(11-13)7-4-3-5-10-14(15)16;/h2,11,13H,1,3-10H2,(H,15,16);/q;+1/p-1
InChIKeyMZBZMDSPHTYREQ-UHFFFAOYSA-M
XLogP-0.67
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-hept-6-enylcyclohex-2-en-1-ol
CID 107010524
iron(2+);bis(undec-10-enoate)
CID 89315244
disodium;undecanedioate
CID 15107599
7-(cyclopenten-1-yl)heptanoic acid
CID 23035884
3-hept-6-enylcyclopent-2-en-1-ol
CID 107010526
cobalt;undec-10-enoate
CID 160733678
calcium undec-10-enoate
CID 23617473
lithium dec-9-enoate
CID 23716774
tridecanedioate
CID 6994474
7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
CID 20541510
(2-azanidylcyclohexyl)azanide;platinum(4+);bis(tetradecanoate);hydrate
CID 131851748
ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate
CID 134916587

Frequently Asked Questions

What is the IUPAC name of sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate?
The IUPAC name of sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate (CID 23717446) is sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate.
What is the SMILES notation for sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate?
The canonical SMILES for sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate is C=COC1C=C(CCCCCC(=O)[O-])CCC1.[Na+].
What is the InChIKey of sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate?
The InChIKey is MZBZMDSPHTYREQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O3.Na/c1-2-17-13-9-6-8-12(11-13)7-4-3-5-10-14(15)16;/h2,11,13H,1,3-10H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate?
sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate has a molecular weight of 260.31 g/mol, XLogP of -0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(3-ethenoxycyclohexen-1-yl)hexanoate is sourced from PubChem (CID 23717446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).