calcium;3-methylbutyl acetate;bis(octadecanoate)

C43H84CaO6 — CID 174809454

IUPACcalcium;3-methylbutyl acetate;bis(octadecanoate)
SMILESCC(=O)OCCC(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O2.C7H14O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6(2)4-5-9-7(3)8;/h2*2-17H2,1H3,(H,19,20);6H,4-5H2,1-3H3;/q;;;+2/p-2
InChIKeyGUVYXOOSKQBKMF-UHFFFAOYSA-L
MW737.22 g/mol
LogP11.21
Rot. Bonds35

About calcium;3-methylbutyl acetate;bis(octadecanoate)

calcium;3-methylbutyl acetate;bis(octadecanoate) (PubChem CID 174809454) has the molecular formula C43H84CaO6 and a molecular weight of 737.22 g/mol. Its IUPAC name is calcium;3-methylbutyl acetate;bis(octadecanoate).

Molecular Properties

Compound Namecalcium;3-methylbutyl acetate;bis(octadecanoate)
PubChem CID174809454
Molecular FormulaC43H84CaO6
Molecular Weight737.22 g/mol
Exact Mass736.59
IUPAC Namecalcium;3-methylbutyl acetate;bis(octadecanoate)
SMILESCC(=O)OCCC(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O2.C7H14O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6(2)4-5-9-7(3)8;/h2*2-17H2,1H3,(H,19,20);6H,4-5H2,1-3H3;/q;;;+2/p-2
InChIKeyGUVYXOOSKQBKMF-UHFFFAOYSA-L
XLogP11.21
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.22
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium;3-methylbutyl acetate;bis(octadecanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptane;3-methylbutyl acetate
CID 89407384
ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
CID 159077552
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
butan-1-ol;3-methylbutyl acetate
CID 159919407
3-methylbutyl nonadecanoate
CID 139899156
hexakis(hexadecanoate);molybdenum
CID 173268111
tetrakis(hexadecanoate);iridium
CID 173340545
calcium;hexadecanoate;octadecanoate
CID 22065418
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
calcium bis(16-methylheptadecanoate)
CID 6453880
dodecanoate;tin(2+);acetate
CID 157367656

Frequently Asked Questions

What is the IUPAC name of calcium;3-methylbutyl acetate;bis(octadecanoate)?
The IUPAC name of calcium;3-methylbutyl acetate;bis(octadecanoate) (CID 174809454) is calcium;3-methylbutyl acetate;bis(octadecanoate).
What is the SMILES notation for calcium;3-methylbutyl acetate;bis(octadecanoate)?
The canonical SMILES for calcium;3-methylbutyl acetate;bis(octadecanoate) is CC(=O)OCCC(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;3-methylbutyl acetate;bis(octadecanoate)?
The InChIKey is GUVYXOOSKQBKMF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.C7H14O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6(2)4-5-9-7(3)8;/h2*2-17H2,1H3,(H,19,20);6H,4-5H2,1-3H3;/q;;;+2/p-2.
What are the key properties of calcium;3-methylbutyl acetate;bis(octadecanoate)?
calcium;3-methylbutyl acetate;bis(octadecanoate) has a molecular weight of 737.22 g/mol, XLogP of 11.21, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-methylbutyl acetate;bis(octadecanoate) is sourced from PubChem (CID 174809454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).