calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)

C44H86CaO8S2 — CID 101290383

IUPACcalcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)
SMILESCCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H44O4S.Ca/c2*1-3-5-7-9-11-12-13-14-16-18-20-22(21-26-27(23,24)25)19-17-15-10-8-6-4-2;/h2*17,19,22H,3-16,18,20-21H2,1-2H3,(H,23,24,25);/q;;+2/p-2/b2*19-17+;
InChIKeyXLGDXOVTRPDPKF-GKJZQFSSSA-L
MW847.38 g/mol
LogP13.45
Rot. Bonds40

About calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)

calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate) (PubChem CID 101290383) has the molecular formula C44H86CaO8S2 and a molecular weight of 847.38 g/mol. Its IUPAC name is calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate).

Molecular Properties

Compound Namecalcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)
PubChem CID101290383
Molecular FormulaC44H86CaO8S2
Molecular Weight847.38 g/mol
Exact Mass846.54
IUPAC Namecalcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)
SMILESCCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H44O4S.Ca/c2*1-3-5-7-9-11-12-13-14-16-18-20-22(21-26-27(23,24)25)19-17-15-10-8-6-4-2;/h2*17,19,22H,3-16,18,20-21H2,1-2H3,(H,23,24,25);/q;;+2/p-2/b2*19-17+;
InChIKeyXLGDXOVTRPDPKF-GKJZQFSSSA-L
XLogP13.45
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.38
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

calcium bis(2-[(E)-heptadec-1-enyl]icosyl sulfate)
CID 101290684
calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)
CID 101289369
calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)
CID 101290532
calcium bis([(E)-2-hexyltetracos-3-enyl] sulfate)
CID 101289417
calcium bis(2-[(E)-dec-1-enyl]heptadecyl sulfate)
CID 101290504
calcium bis(2-[(E)-dec-1-enyl]tridecyl sulfate)
CID 101290488
calcium bis([(E)-2-octylundec-3-enyl] sulfate)
CID 101289489
calcium bis(2-[(E)-non-1-enyl]tridecyl sulfate)
CID 101290423
calcium bis([(E)-2-decylpentadec-3-enyl] sulfate)
CID 101289093
calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)
CID 101289405
calcium bis([(E)-2-nonyldocos-3-enyl] sulfate)
CID 101289069
potassium [(E)-2-heptyldocos-3-enyl] sulfate
CID 101289470

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)?
The IUPAC name of calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate) (CID 101290383) is calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate).
What is the SMILES notation for calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)?
The canonical SMILES for calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate) is CCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCC/C=C/C(CCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)?
The InChIKey is XLGDXOVTRPDPKF-GKJZQFSSSA-L. The full InChI is InChI=1S/2C22H44O4S.Ca/c2*1-3-5-7-9-11-12-13-14-16-18-20-22(21-26-27(23,24)25)19-17-15-10-8-6-4-2;/h2*17,19,22H,3-16,18,20-21H2,1-2H3,(H,23,24,25);/q;;+2/p-2/b2*19-17+;.
What are the key properties of calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)?
calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate) has a molecular weight of 847.38 g/mol, XLogP of 13.45, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate) is sourced from PubChem (CID 101290383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).