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

C38H74CaO8S2 — CID 101289489

IUPACcalcium bis([(E)-2-octylundec-3-enyl] sulfate)
SMILESCCCCCCC/C=C/C(CCCCCCCC)COS(=O)(=O)[O-].CCCCCCC/C=C/C(CCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C19H38O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19(18-23-24(20,21)22)16-14-12-10-8-6-4-2;/h2*15,17,19H,3-14,16,18H2,1-2H3,(H,20,21,22);/q;;+2/p-2/b2*17-15+;
InChIKeyNAHJSIJANMOTJC-RVUOTHGYSA-L
MW763.21 g/mol
LogP11.11
Rot. Bonds34

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

calcium bis([(E)-2-octylundec-3-enyl] sulfate) (PubChem CID 101289489) has the molecular formula C38H74CaO8S2 and a molecular weight of 763.21 g/mol. Its IUPAC name is calcium bis([(E)-2-octylundec-3-enyl] sulfate).

Molecular Properties

Compound Namecalcium bis([(E)-2-octylundec-3-enyl] sulfate)
PubChem CID101289489
Molecular FormulaC38H74CaO8S2
Molecular Weight763.21 g/mol
Exact Mass762.45
IUPAC Namecalcium bis([(E)-2-octylundec-3-enyl] sulfate)
SMILESCCCCCCC/C=C/C(CCCCCCCC)COS(=O)(=O)[O-].CCCCCCC/C=C/C(CCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C19H38O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19(18-23-24(20,21)22)16-14-12-10-8-6-4-2;/h2*15,17,19H,3-14,16,18H2,1-2H3,(H,20,21,22);/q;;+2/p-2/b2*17-15+;
InChIKeyNAHJSIJANMOTJC-RVUOTHGYSA-L
XLogP11.11
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.21
LogP ≤ 511.11
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(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-octylundec-3-enyl] sulfate)?
The IUPAC name of calcium bis([(E)-2-octylundec-3-enyl] sulfate) (CID 101289489) is calcium bis([(E)-2-octylundec-3-enyl] sulfate).
What is the SMILES notation for calcium bis([(E)-2-octylundec-3-enyl] sulfate)?
The canonical SMILES for calcium bis([(E)-2-octylundec-3-enyl] sulfate) is CCCCCCC/C=C/C(CCCCCCCC)COS(=O)(=O)[O-].CCCCCCC/C=C/C(CCCCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis([(E)-2-octylundec-3-enyl] sulfate)?
The InChIKey is NAHJSIJANMOTJC-RVUOTHGYSA-L. The full InChI is InChI=1S/2C19H38O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19(18-23-24(20,21)22)16-14-12-10-8-6-4-2;/h2*15,17,19H,3-14,16,18H2,1-2H3,(H,20,21,22);/q;;+2/p-2/b2*17-15+;.
What are the key properties of calcium bis([(E)-2-octylundec-3-enyl] sulfate)?
calcium bis([(E)-2-octylundec-3-enyl] sulfate) has a molecular weight of 763.21 g/mol, XLogP of 11.11, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis([(E)-2-octylundec-3-enyl] sulfate) is sourced from PubChem (CID 101289489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).