calcium;bis(octadecanoate);prop-1-ene

C39H76CaO4 — CID 159463768

IUPACcalcium;bis(octadecanoate);prop-1-ene
SMILESC=CC.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O2.C3H6.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-2;/h2*2-17H2,1H3,(H,19,20);3H,1H2,2H3;/q;;;+2/p-2
InChIKeySITFNOBIDZSSPN-UHFFFAOYSA-L
MW649.11 g/mol
LogP10.81
Rot. Bonds32

About calcium;bis(octadecanoate);prop-1-ene

calcium;bis(octadecanoate);prop-1-ene (PubChem CID 159463768) has the molecular formula C39H76CaO4 and a molecular weight of 649.11 g/mol. Its IUPAC name is calcium;bis(octadecanoate);prop-1-ene.

Molecular Properties

Compound Namecalcium;bis(octadecanoate);prop-1-ene
PubChem CID159463768
Molecular FormulaC39H76CaO4
Molecular Weight649.11 g/mol
Exact Mass648.54
IUPAC Namecalcium;bis(octadecanoate);prop-1-ene
SMILESC=CC.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O2.C3H6.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-2;/h2*2-17H2,1H3,(H,19,20);3H,1H2,2H3;/q;;;+2/p-2
InChIKeySITFNOBIDZSSPN-UHFFFAOYSA-L
XLogP10.81
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.11
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;hexadecanoate;octadecanoate
CID 22065418
hexakis(hexadecanoate);molybdenum
CID 173268111
dicalcium;octadecanoate;chloride
CID 161460201
calcium;cobalt(2+);tetrakis(octadecanoate)
CID 163980836
aluminum;calcium;bis(octadecanoate)
CID 19387726
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
copper(1+);octadecanoate;prop-2-enoate
CID 22987501
magnesium;octadecanoate;prop-2-enoate
CID 22987518
zinc;nonanoate;prop-2-enoate
CID 161232725
calcium;tris(octadecanoate);oxostibanylium
CID 163476687

Frequently Asked Questions

What is the IUPAC name of calcium;bis(octadecanoate);prop-1-ene?
The IUPAC name of calcium;bis(octadecanoate);prop-1-ene (CID 159463768) is calcium;bis(octadecanoate);prop-1-ene.
What is the SMILES notation for calcium;bis(octadecanoate);prop-1-ene?
The canonical SMILES for calcium;bis(octadecanoate);prop-1-ene is C=CC.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;bis(octadecanoate);prop-1-ene?
The InChIKey is SITFNOBIDZSSPN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.C3H6.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-2;/h2*2-17H2,1H3,(H,19,20);3H,1H2,2H3;/q;;;+2/p-2.
What are the key properties of calcium;bis(octadecanoate);prop-1-ene?
calcium;bis(octadecanoate);prop-1-ene has a molecular weight of 649.11 g/mol, XLogP of 10.81, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(octadecanoate);prop-1-ene is sourced from PubChem (CID 159463768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).