calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)

C36H70CaO8S2 — CID 101289369

IUPACcalcium bis([(E)-2-hexyldodec-3-enyl] sulfate)
SMILESCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].CCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O4S.Ca/c2*1-3-5-7-9-10-11-12-14-16-18(15-13-8-6-4-2)17-22-23(19,20)21;/h2*14,16,18H,3-13,15,17H2,1-2H3,(H,19,20,21);/q;;+2/p-2/b2*16-14+;
InChIKeyMIMQTZVIPZIXKM-AOKILNOYSA-L
MW735.16 g/mol
LogP10.33
Rot. Bonds32

About calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)

calcium bis([(E)-2-hexyldodec-3-enyl] sulfate) (PubChem CID 101289369) has the molecular formula C36H70CaO8S2 and a molecular weight of 735.16 g/mol. Its IUPAC name is calcium bis([(E)-2-hexyldodec-3-enyl] sulfate).

Molecular Properties

Compound Namecalcium bis([(E)-2-hexyldodec-3-enyl] sulfate)
PubChem CID101289369
Molecular FormulaC36H70CaO8S2
Molecular Weight735.16 g/mol
Exact Mass734.41
IUPAC Namecalcium bis([(E)-2-hexyldodec-3-enyl] sulfate)
SMILESCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].CCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O4S.Ca/c2*1-3-5-7-9-10-11-12-14-16-18(15-13-8-6-4-2)17-22-23(19,20)21;/h2*14,16,18H,3-13,15,17H2,1-2H3,(H,19,20,21);/q;;+2/p-2/b2*16-14+;
InChIKeyMIMQTZVIPZIXKM-AOKILNOYSA-L
XLogP10.33
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.16
LogP ≤ 510.33
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(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
calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)
CID 101290383
calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)
CID 101290295

Frequently Asked Questions

What is the IUPAC name of calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)?
The IUPAC name of calcium bis([(E)-2-hexyldodec-3-enyl] sulfate) (CID 101289369) is calcium bis([(E)-2-hexyldodec-3-enyl] sulfate).
What is the SMILES notation for calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)?
The canonical SMILES for calcium bis([(E)-2-hexyldodec-3-enyl] sulfate) is CCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].CCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)?
The InChIKey is MIMQTZVIPZIXKM-AOKILNOYSA-L. The full InChI is InChI=1S/2C18H36O4S.Ca/c2*1-3-5-7-9-10-11-12-14-16-18(15-13-8-6-4-2)17-22-23(19,20)21;/h2*14,16,18H,3-13,15,17H2,1-2H3,(H,19,20,21);/q;;+2/p-2/b2*16-14+;.
What are the key properties of calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)?
calcium bis([(E)-2-hexyldodec-3-enyl] sulfate) has a molecular weight of 735.16 g/mol, XLogP of 10.33, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis([(E)-2-hexyldodec-3-enyl] sulfate) is sourced from PubChem (CID 101289369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).