calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate)

C26H30CaO6 — CID 156777469

IUPACcalcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate)
SMILESCC/C=C\COc1cccc(C(=O)[O-])c1C.CC/C=C\COc1cccc(C(=O)[O-])c1C.[Ca+2]
InChIInChI=1S/2C13H16O3.Ca/c2*1-3-4-5-9-16-12-8-6-7-11(10(12)2)13(14)15;/h2*4-8H,3,9H2,1-2H3,(H,14,15);/q;;+2/p-2/b2*5-4-;
InChIKeyGARTXKINPYLMTN-SJGYQHGCSA-L
MW478.60 g/mol
LogP3.03
Rot. Bonds10

About calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate)

calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate) (PubChem CID 156777469) has the molecular formula C26H30CaO6 and a molecular weight of 478.60 g/mol. Its IUPAC name is calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate).

Molecular Properties

Compound Namecalcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate)
PubChem CID156777469
Molecular FormulaC26H30CaO6
Molecular Weight478.60 g/mol
Exact Mass478.17
IUPAC Namecalcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate)
SMILESCC/C=C\COc1cccc(C(=O)[O-])c1C.CC/C=C\COc1cccc(C(=O)[O-])c1C.[Ca+2]
InChIInChI=1S/2C13H16O3.Ca/c2*1-3-4-5-9-16-12-8-6-7-11(10(12)2)13(14)15;/h2*4-8H,3,9H2,1-2H3,(H,14,15);/q;;+2/p-2/b2*5-4-;
InChIKeyGARTXKINPYLMTN-SJGYQHGCSA-L
XLogP3.03
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-3-pent-2-enoxyphenyl)methanol
CID 175150852
[2-methyl-3-[(Z)-pent-2-enoxy]phenyl]methyl acetate
CID 151537685
disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
CID 168958534
3-ethoxy-2-fluorobenzoate
CID 86306838
2-[(E)-hex-2-enoxy]benzoic acid
CID 15321685
2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide
CID 134973783
1-[(E)-pent-2-enoxy]-2-phenylbenzene
CID 23726702
1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
CID 67710478
methyl 2-(4-methoxybut-2-enoxy)benzoate
CID 54063780
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
2-(3-hydroxy-2-methylphenoxy)acetaldehyde
CID 86739690

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate)?
The IUPAC name of calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate) (CID 156777469) is calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate).
What is the SMILES notation for calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate)?
The canonical SMILES for calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate) is CC/C=C\COc1cccc(C(=O)[O-])c1C.CC/C=C\COc1cccc(C(=O)[O-])c1C.[Ca+2].
What is the InChIKey of calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate)?
The InChIKey is GARTXKINPYLMTN-SJGYQHGCSA-L. The full InChI is InChI=1S/2C13H16O3.Ca/c2*1-3-4-5-9-16-12-8-6-7-11(10(12)2)13(14)15;/h2*4-8H,3,9H2,1-2H3,(H,14,15);/q;;+2/p-2/b2*5-4-;.
What are the key properties of calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate)?
calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate) has a molecular weight of 478.60 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-methyl-3-[(Z)-pent-2-enoxy]benzoate) is sourced from PubChem (CID 156777469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).