calcium (Z)-2-(3-butylphenyl)but-2-enedioate

C14H14CaO4 — CID 101315991

IUPACcalcium (Z)-2-(3-butylphenyl)but-2-enedioate
SMILESCCCCc1cccc(/C(=C/C(=O)[O-])C(=O)[O-])c1.[Ca+2]
InChIInChI=1S/C14H16O4.Ca/c1-2-3-5-10-6-4-7-11(8-10)12(14(17)18)9-13(15)16;/h4,6-9H,2-3,5H2,1H3,(H,15,16)(H,17,18);/q;+2/p-2/b12-9-;
InChIKeyOWPYATFUAHINKI-MWMYENNMSA-L
MW286.34 g/mol
LogP-0.47
Rot. Bonds6

About calcium (Z)-2-(3-butylphenyl)but-2-enedioate

calcium (Z)-2-(3-butylphenyl)but-2-enedioate (PubChem CID 101315991) has the molecular formula C14H14CaO4 and a molecular weight of 286.34 g/mol. Its IUPAC name is calcium (Z)-2-(3-butylphenyl)but-2-enedioate.

Molecular Properties

Compound Namecalcium (Z)-2-(3-butylphenyl)but-2-enedioate
PubChem CID101315991
Molecular FormulaC14H14CaO4
Molecular Weight286.34 g/mol
Exact Mass286.05
IUPAC Namecalcium (Z)-2-(3-butylphenyl)but-2-enedioate
SMILESCCCCc1cccc(/C(=C/C(=O)[O-])C(=O)[O-])c1.[Ca+2]
InChIInChI=1S/C14H16O4.Ca/c1-2-3-5-10-6-4-7-11(8-10)12(14(17)18)9-13(15)16;/h4,6-9H,2-3,5H2,1H3,(H,15,16)(H,17,18);/q;+2/p-2/b12-9-;
InChIKeyOWPYATFUAHINKI-MWMYENNMSA-L
XLogP-0.47
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate
CID 101316028
lithium 3-butylbenzoate
CID 101299949
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
calcium (Z)-2-(2-butylphenyl)but-2-enedioate
CID 101315988
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione
CID 130220574
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915
CID 101317929
CID 101317929
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093
3-octadec-7-enylbenzoic acid
CID 142668812

Frequently Asked Questions

What is the IUPAC name of calcium (Z)-2-(3-butylphenyl)but-2-enedioate?
The IUPAC name of calcium (Z)-2-(3-butylphenyl)but-2-enedioate (CID 101315991) is calcium (Z)-2-(3-butylphenyl)but-2-enedioate.
What is the SMILES notation for calcium (Z)-2-(3-butylphenyl)but-2-enedioate?
The canonical SMILES for calcium (Z)-2-(3-butylphenyl)but-2-enedioate is CCCCc1cccc(/C(=C/C(=O)[O-])C(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium (Z)-2-(3-butylphenyl)but-2-enedioate?
The InChIKey is OWPYATFUAHINKI-MWMYENNMSA-L. The full InChI is InChI=1S/C14H16O4.Ca/c1-2-3-5-10-6-4-7-11(8-10)12(14(17)18)9-13(15)16;/h4,6-9H,2-3,5H2,1H3,(H,15,16)(H,17,18);/q;+2/p-2/b12-9-;.
What are the key properties of calcium (Z)-2-(3-butylphenyl)but-2-enedioate?
calcium (Z)-2-(3-butylphenyl)but-2-enedioate has a molecular weight of 286.34 g/mol, XLogP of -0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (Z)-2-(3-butylphenyl)but-2-enedioate is sourced from PubChem (CID 101315991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).