calcium bis((Z)-2-butylhept-2-enoate)

C22H38CaO4 — CID 146310962

IUPACcalcium bis((Z)-2-butylhept-2-enoate)
SMILESCCCC/C=C(/CCCC)C(=O)[O-].CCCC/C=C(/CCCC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H20O2.Ca/c2*1-3-5-7-9-10(11(12)13)8-6-4-2;/h2*9H,3-8H2,1-2H3,(H,12,13);/q;;+2/p-2/b2*10-9-;
InChIKeyCWGAXNYQZMYXRH-CVBJKYQLSA-L
MW406.62 g/mol
LogP3.71
Rot. Bonds14

About calcium bis((Z)-2-butylhept-2-enoate)

calcium bis((Z)-2-butylhept-2-enoate) (PubChem CID 146310962) has the molecular formula C22H38CaO4 and a molecular weight of 406.62 g/mol. Its IUPAC name is calcium bis((Z)-2-butylhept-2-enoate).

Molecular Properties

Compound Namecalcium bis((Z)-2-butylhept-2-enoate)
PubChem CID146310962
Molecular FormulaC22H38CaO4
Molecular Weight406.62 g/mol
Exact Mass406.24
IUPAC Namecalcium bis((Z)-2-butylhept-2-enoate)
SMILESCCCC/C=C(/CCCC)C(=O)[O-].CCCC/C=C(/CCCC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H20O2.Ca/c2*1-3-5-7-9-10(11(12)13)8-6-4-2;/h2*9H,3-8H2,1-2H3,(H,12,13);/q;;+2/p-2/b2*10-9-;
InChIKeyCWGAXNYQZMYXRH-CVBJKYQLSA-L
XLogP3.71
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

azanium 11,11-diethyl-2-octyltridec-2-enoate
CID 141205951
(E)-2-butylbut-2-enedioate
CID 135080629
methyl (Z)-2-butylhept-2-enoate
CID 11550182
sodium 2-(3-sulfopropylidene)octanoate
CID 173461864
sodium (Z)-2-propylpent-2-enoate
CID 23705024
dicalcium bis((Z)-2-octadecylbut-2-enedioate)
CID 158633058
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
5-butyldec-5-ene
CID 15367252
methyl 2-pentylidenehexadecanoate
CID 174821215
(E)-9-acetyltetradec-9-enoic acid
CID 87201562
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721

Frequently Asked Questions

What is the IUPAC name of calcium bis((Z)-2-butylhept-2-enoate)?
The IUPAC name of calcium bis((Z)-2-butylhept-2-enoate) (CID 146310962) is calcium bis((Z)-2-butylhept-2-enoate).
What is the SMILES notation for calcium bis((Z)-2-butylhept-2-enoate)?
The canonical SMILES for calcium bis((Z)-2-butylhept-2-enoate) is CCCC/C=C(/CCCC)C(=O)[O-].CCCC/C=C(/CCCC)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((Z)-2-butylhept-2-enoate)?
The InChIKey is CWGAXNYQZMYXRH-CVBJKYQLSA-L. The full InChI is InChI=1S/2C11H20O2.Ca/c2*1-3-5-7-9-10(11(12)13)8-6-4-2;/h2*9H,3-8H2,1-2H3,(H,12,13);/q;;+2/p-2/b2*10-9-;.
What are the key properties of calcium bis((Z)-2-butylhept-2-enoate)?
calcium bis((Z)-2-butylhept-2-enoate) has a molecular weight of 406.62 g/mol, XLogP of 3.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((Z)-2-butylhept-2-enoate) is sourced from PubChem (CID 146310962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).