calcium bis([(E)-heptadec-1-enyl] sulfate)

C34H66CaO8S2 — CID 101286801

IUPACcalcium bis([(E)-heptadec-1-enyl] sulfate)
SMILESCCCCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].CCCCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C17H34O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20;/h2*16-17H,2-15H2,1H3,(H,18,19,20);/q;;+2/p-2/b2*17-16+;
InChIKeyKPFGXHXOUMVVHY-RVVMKHKSSA-L
MW707.11 g/mol
LogP10.54
Rot. Bonds32

About calcium bis([(E)-heptadec-1-enyl] sulfate)

calcium bis([(E)-heptadec-1-enyl] sulfate) (PubChem CID 101286801) has the molecular formula C34H66CaO8S2 and a molecular weight of 707.11 g/mol. Its IUPAC name is calcium bis([(E)-heptadec-1-enyl] sulfate).

Molecular Properties

Compound Namecalcium bis([(E)-heptadec-1-enyl] sulfate)
PubChem CID101286801
Molecular FormulaC34H66CaO8S2
Molecular Weight707.11 g/mol
Exact Mass706.38
IUPAC Namecalcium bis([(E)-heptadec-1-enyl] sulfate)
SMILESCCCCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].CCCCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C17H34O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20;/h2*16-17H,2-15H2,1H3,(H,18,19,20);/q;;+2/p-2/b2*17-16+;
InChIKeyKPFGXHXOUMVVHY-RVVMKHKSSA-L
XLogP10.54
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.11
LogP ≤ 510.54
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

calcium bis([(E)-tetradec-1-enyl] sulfate)
CID 101286792
sodium [(E)-octadec-1-enyl] sulfate
CID 23682132
sodium [(E)-hex-1-enyl] sulfate
CID 101286764
sodium docosa-1,3-dienyl sulfate
CID 74086116
sodium [(1E,3E)-icosa-1,3-dienyl] sulfate
CID 23682122
bis[(E)-hept-1-enyl] sulfate
CID 101286727
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
hex-1-enyl methanesulfonate
CID 74392434
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
1-hexadec-1-enoxyhexadec-1-ene
CID 57140599
1-triacont-1-enoxytriacont-1-ene
CID 173373575

Frequently Asked Questions

What is the IUPAC name of calcium bis([(E)-heptadec-1-enyl] sulfate)?
The IUPAC name of calcium bis([(E)-heptadec-1-enyl] sulfate) (CID 101286801) is calcium bis([(E)-heptadec-1-enyl] sulfate).
What is the SMILES notation for calcium bis([(E)-heptadec-1-enyl] sulfate)?
The canonical SMILES for calcium bis([(E)-heptadec-1-enyl] sulfate) is CCCCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].CCCCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis([(E)-heptadec-1-enyl] sulfate)?
The InChIKey is KPFGXHXOUMVVHY-RVVMKHKSSA-L. The full InChI is InChI=1S/2C17H34O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20;/h2*16-17H,2-15H2,1H3,(H,18,19,20);/q;;+2/p-2/b2*17-16+;.
What are the key properties of calcium bis([(E)-heptadec-1-enyl] sulfate)?
calcium bis([(E)-heptadec-1-enyl] sulfate) has a molecular weight of 707.11 g/mol, XLogP of 10.54, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis([(E)-heptadec-1-enyl] sulfate) is sourced from PubChem (CID 101286801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).