calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane

C18H37CaO5+ — CID 158008007

IUPACcalcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane
SMILESC.C.CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C16H30O5.2CH4.Ca/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20;;;/h5-12H2,1-4H3,(H,17,18)(H,19,20);2*1H4;/q;;;+2/p-1
InChIKeyUJZUJQRAZBHYGT-UHFFFAOYSA-M
MW373.57 g/mol
LogP3.12
Rot. Bonds12

About calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane

calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane (PubChem CID 158008007) has the molecular formula C18H37CaO5+ and a molecular weight of 373.57 g/mol. Its IUPAC name is calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane.

Molecular Properties

Compound Namecalcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane
PubChem CID158008007
Molecular FormulaC18H37CaO5+
Molecular Weight373.57 g/mol
Exact Mass373.23
IUPAC Namecalcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane
SMILESC.C.CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C16H30O5.2CH4.Ca/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20;;;/h5-12H2,1-4H3,(H,17,18)(H,19,20);2*1H4;/q;;;+2/p-1
InChIKeyUJZUJQRAZBHYGT-UHFFFAOYSA-M
XLogP3.12
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate
CID 140886143
2,2-dimethyl-6-(2-propoxyethoxy)hexanoic acid
CID 106714362
2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hexanoic acid
CID 106714396
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid
CID 106714325
5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
CID 106668336
6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride
CID 87462596
4-[2-(2-butoxyethoxy)ethoxy]-2,2-dimethylbutanoic acid
CID 104565005
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid
CID 140929040
2,2-dimethyl-6-(2-methylpentoxy)hexanoic acid
CID 106714417
copper(1+);2,2-dimethylheptanoate
CID 159491834

Frequently Asked Questions

What is the IUPAC name of calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane?
The IUPAC name of calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane (CID 158008007) is calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane.
What is the SMILES notation for calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane?
The canonical SMILES for calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane is C.C.CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane?
The InChIKey is UJZUJQRAZBHYGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O5.2CH4.Ca/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20;;;/h5-12H2,1-4H3,(H,17,18)(H,19,20);2*1H4;/q;;;+2/p-1.
What are the key properties of calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane?
calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane has a molecular weight of 373.57 g/mol, XLogP of 3.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane is sourced from PubChem (CID 158008007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).