dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)

C36H62K2O8 — CID 157230744

IUPACdipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)
SMILESCCCCCCCCC=C(CCCC)OC(=O)CCC(=O)[O-].CCCCCCCCC=C(CCCC)OC(=O)CCC(=O)[O-].[K+].[K+]
InChIInChI=1S/2C18H32O4.2K/c2*1-3-5-7-8-9-10-11-13-16(12-6-4-2)22-18(21)15-14-17(19)20;;/h2*13H,3-12,14-15H2,1-2H3,(H,19,20);;/q;;2*+1/p-2
InChIKeyHAEZBNCLWSVNHP-UHFFFAOYSA-L
MW701.08 g/mol
LogP1.78
Rot. Bonds28

About dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)

dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate) (PubChem CID 157230744) has the molecular formula C36H62K2O8 and a molecular weight of 701.08 g/mol. Its IUPAC name is dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate).

Molecular Properties

Compound Namedipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)
PubChem CID157230744
Molecular FormulaC36H62K2O8
Molecular Weight701.08 g/mol
Exact Mass700.37
IUPAC Namedipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)
SMILESCCCCCCCCC=C(CCCC)OC(=O)CCC(=O)[O-].CCCCCCCCC=C(CCCC)OC(=O)CCC(=O)[O-].[K+].[K+]
InChIInChI=1S/2C18H32O4.2K/c2*1-3-5-7-8-9-10-11-13-16(12-6-4-2)22-18(21)15-14-17(19)20;;/h2*13H,3-12,14-15H2,1-2H3,(H,19,20);;/q;;2*+1/p-2
InChIKeyHAEZBNCLWSVNHP-UHFFFAOYSA-L
XLogP1.78
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.08
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[(E)-tetradec-5-en-5-yl] butanedioate
CID 142743699
10-icos-9-en-10-yloxyicos-9-ene
CID 57044989
potassium 4-hexadec-1-enoxy-4-oxobutanoate
CID 162304251
disodium;butanedioate;dodecanoyl dodecanoate
CID 161238942
4-nonadeca-1,4-dien-4-yloxy-4-oxobutanoic acid
CID 173413281
4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid
CID 88680947
potassium 5-oxo-5-tetradecanoyloxypentanoate
CID 158283143
disodium bis(4-dodec-1-enoxy-4-oxobutanoate)
CID 173432259
disodium bis(4-hexadec-1-enoxy-4-oxobutanoate)
CID 173386271
bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)
CID 88743671
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848

Frequently Asked Questions

What is the IUPAC name of dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)?
The IUPAC name of dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate) (CID 157230744) is dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate).
What is the SMILES notation for dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)?
The canonical SMILES for dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate) is CCCCCCCCC=C(CCCC)OC(=O)CCC(=O)[O-].CCCCCCCCC=C(CCCC)OC(=O)CCC(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)?
The InChIKey is HAEZBNCLWSVNHP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H32O4.2K/c2*1-3-5-7-8-9-10-11-13-16(12-6-4-2)22-18(21)15-14-17(19)20;;/h2*13H,3-12,14-15H2,1-2H3,(H,19,20);;/q;;2*+1/p-2.
What are the key properties of dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)?
dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate) has a molecular weight of 701.08 g/mol, XLogP of 1.78, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate) is sourced from PubChem (CID 157230744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).