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

C₃₈H₇₀CaO₈ — CID 153423862

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 Name: Calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
• PubChem CID: 153423862
• Molecular Formula: C₃₈H₇₀CaO₈
• Molecular Weight: 695.05 g/mol
• Exact Mass: 694.47
• IUPAC Name: calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
• SMILES: CCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.CCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.[Ca+2]
• InChI: 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
• InChIKey: GTUOAZKWAAMPAC-UHFFFAOYSA-L
• XLogP: 7.63
• TPSA: 132.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.05
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 153423862 — identifiers, structure, computed properties (public domain)

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