cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)

C16H22CdO8 — CID 102058822

IUPACcadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
SMILESCC(C)COC(=O)/C=C\C(=O)[O-].CC(C)COC(=O)/C=C\C(=O)[O-].[Cd+2]
InChIInChI=1S/2C8H12O4.Cd/c2*1-6(2)5-12-8(11)4-3-7(9)10;/h2*3-4,6H,5H2,1-2H3,(H,9,10);/q;;+2/p-2/b2*4-3-;
InChIKeyDWEVQUURSGETLQ-FDGPNNRMSA-L
MW454.76 g/mol
LogP-1.02
Rot. Bonds8

About cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)

cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate) (PubChem CID 102058822) has the molecular formula C16H22CdO8 and a molecular weight of 454.76 g/mol. Its IUPAC name is cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate).

Molecular Properties

Compound Namecadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
PubChem CID102058822
Molecular FormulaC16H22CdO8
Molecular Weight454.76 g/mol
Exact Mass456.03
IUPAC Namecadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
SMILESCC(C)COC(=O)/C=C\C(=O)[O-].CC(C)COC(=O)/C=C\C(=O)[O-].[Cd+2]
InChIInChI=1S/2C8H12O4.Cd/c2*1-6(2)5-12-8(11)4-3-7(9)10;/h2*3-4,6H,5H2,1-2H3,(H,9,10);/q;;+2/p-2/b2*4-3-;
InChIKeyDWEVQUURSGETLQ-FDGPNNRMSA-L
XLogP-1.02
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.76
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-methoxyprop-2-enoate
CID 74018999
2-methylpropyl (E)-3-(2-methylpropoxy)prop-2-enoate
CID 22463383
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91701339
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313
sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate
CID 140738806
1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91697840
1-O-dodecyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91693464
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
CID 5385496
2-methylpropyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 141112568

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)?
The IUPAC name of cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate) (CID 102058822) is cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate).
What is the SMILES notation for cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)?
The canonical SMILES for cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate) is CC(C)COC(=O)/C=C\C(=O)[O-].CC(C)COC(=O)/C=C\C(=O)[O-].[Cd+2].
What is the InChIKey of cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)?
The InChIKey is DWEVQUURSGETLQ-FDGPNNRMSA-L. The full InChI is InChI=1S/2C8H12O4.Cd/c2*1-6(2)5-12-8(11)4-3-7(9)10;/h2*3-4,6H,5H2,1-2H3,(H,9,10);/q;;+2/p-2/b2*4-3-;.
What are the key properties of cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)?
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate) has a molecular weight of 454.76 g/mol, XLogP of -1.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate) is sourced from PubChem (CID 102058822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).