calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride

C15H26CaO6 — CID 174879871

IUPACcalcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride
SMILESCC=CC(=O)OCCCCOC(=O)CCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H24O6.Ca.2H/c1-2-8-14(18)20-11-6-7-12-21-15(19)10-5-3-4-9-13(16)17;;;/h2,8H,3-7,9-12H2,1H3,(H,16,17);;;/q;+2;2*-1
InChIKeySQOVRSNPEYKYLU-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.31
Rot. Bonds12

About calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride

calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride (PubChem CID 174879871) has the molecular formula C15H26CaO6 and a molecular weight of 342.44 g/mol. Its IUPAC name is calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride.

Molecular Properties

Compound Namecalcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride
PubChem CID174879871
Molecular FormulaC15H26CaO6
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Namecalcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride
SMILESCC=CC(=O)OCCCCOC(=O)CCCCCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H24O6.Ca.2H/c1-2-8-14(18)20-11-6-7-12-21-15(19)10-5-3-4-9-13(16)17;;;/h2,8H,3-7,9-12H2,1H3,(H,16,17);;;/q;+2;2*-1
InChIKeySQOVRSNPEYKYLU-UHFFFAOYSA-N
XLogP2.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-but-2-enoyloxybutoxy)-5-oxopentanoic acid
CID 160682470
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
sodium;6-decoxy-6-oxohexanoic acid;hydride
CID 175161787
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
CID 118033576

Frequently Asked Questions

What is the IUPAC name of calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride?
The IUPAC name of calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride (CID 174879871) is calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride.
What is the SMILES notation for calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride?
The canonical SMILES for calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride is CC=CC(=O)OCCCCOC(=O)CCCCCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride?
The InChIKey is SQOVRSNPEYKYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6.Ca.2H/c1-2-8-14(18)20-11-6-7-12-21-15(19)10-5-3-4-9-13(16)17;;;/h2,8H,3-7,9-12H2,1H3,(H,16,17);;;/q;+2;2*-1.
What are the key properties of calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride?
calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride has a molecular weight of 342.44 g/mol, XLogP of 2.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride is sourced from PubChem (CID 174879871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).