calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)

C38H70CaO8 — CID 153423862

IUPACcalcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
SMILESCCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.CCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.[Ca+2]
InChIInChI=1S/2C19H36O4.Ca/c2*1-5-8-10-12-14-19(4,23-18(22)15-17(20)21)16(7-3)13-11-9-6-2;/h2*16H,5-15H2,1-4H3,(H,20,21);/q;;+2/p-2
InChIKeyGTUOAZKWAAMPAC-UHFFFAOYSA-L
MW695.05 g/mol
LogP7.63
Rot. Bonds28

About calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)

calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate) (PubChem CID 153423862) has the molecular formula C38H70CaO8 and a molecular weight of 695.05 g/mol. Its IUPAC name is calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate).

Molecular Properties

Compound Namecalcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
PubChem CID153423862
Molecular FormulaC38H70CaO8
Molecular Weight695.05 g/mol
Exact Mass694.47
IUPAC Namecalcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
SMILESCCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.CCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.[Ca+2]
InChIInChI=1S/2C19H36O4.Ca/c2*1-5-8-10-12-14-19(4,23-18(22)15-17(20)21)16(7-3)13-11-9-6-2;/h2*16H,5-15H2,1-4H3,(H,20,21);/q;;+2/p-2
InChIKeyGTUOAZKWAAMPAC-UHFFFAOYSA-L
XLogP7.63
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.05
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate
CID 174968541
3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid
CID 139415571
sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
CID 175226070
potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 175225019
potassium 3-oxo-3-(2,2,3-trimethylundecan-3-yloxy)propanoate
CID 175224927
sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 174969293
potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
CID 175226268
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
zinc bis(4-octyl-3-oxododecanoate)
CID 88804232
3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594
2-methyloctan-2-yl 2-bromoacetate
CID 166542416

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)?
The IUPAC name of calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate) (CID 153423862) is calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate).
What is the SMILES notation for calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)?
The canonical SMILES for calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate) is CCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.CCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.[Ca+2].
What is the InChIKey of calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)?
The InChIKey is GTUOAZKWAAMPAC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H36O4.Ca/c2*1-5-8-10-12-14-19(4,23-18(22)15-17(20)21)16(7-3)13-11-9-6-2;/h2*16H,5-15H2,1-4H3,(H,20,21);/q;;+2/p-2.
What are the key properties of calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)?
calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate) has a molecular weight of 695.05 g/mol, XLogP of 7.63, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate) is sourced from PubChem (CID 153423862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).