calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene

C7H12CaO4 — CID 174748492

IUPACcalcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene
SMILESC=CC.O=C(O)/C=C\C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H4O4.C3H6.Ca.2H/c5-3(6)1-2-4(7)8;1-3-2;;;/h1-2H,(H,5,6)(H,7,8);3H,1H2,2H3;;;/q;;+2;2*-1/b2-1-;;;;
InChIKeyPPVNDRNAQOBFSS-SQDRRJMKSA-N
MW200.25 g/mol
LogP0.75
Rot. Bonds2

About calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene

calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene (PubChem CID 174748492) has the molecular formula C7H12CaO4 and a molecular weight of 200.25 g/mol. Its IUPAC name is calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene.

Molecular Properties

Compound Namecalcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene
PubChem CID174748492
Molecular FormulaC7H12CaO4
Molecular Weight200.25 g/mol
Exact Mass200.04
IUPAC Namecalcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene
SMILESC=CC.O=C(O)/C=C\C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H4O4.C3H6.Ca.2H/c5-3(6)1-2-4(7)8;1-3-2;;;/h1-2H,(H,5,6)(H,7,8);3H,1H2,2H3;;;/q;;+2;2*-1/b2-1-;;;;
InChIKeyPPVNDRNAQOBFSS-SQDRRJMKSA-N
XLogP0.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

calcium;(Z)-but-2-enedioic acid;hydride;prop-2-enoic acid
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(E)-but-2-enedioic acid;formaldehyde
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acetic acid;(Z)-but-2-enedioic acid;chloroethene
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(Z)-but-2-enedioic acid;ethene;hexanedioic acid;prop-1-ene
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hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
(Z)-but-2-enedioic acid;ethene;manganese
CID 54606396
carbonic acid;prop-1-ene;trihydrofluoride
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sodium;(Z)-but-2-enedioic acid;hydride;lanthanum
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Frequently Asked Questions

What is the IUPAC name of calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene?
The IUPAC name of calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene (CID 174748492) is calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene.
What is the SMILES notation for calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene?
The canonical SMILES for calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene is C=CC.O=C(O)/C=C\C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene?
The InChIKey is PPVNDRNAQOBFSS-SQDRRJMKSA-N. The full InChI is InChI=1S/C4H4O4.C3H6.Ca.2H/c5-3(6)1-2-4(7)8;1-3-2;;;/h1-2H,(H,5,6)(H,7,8);3H,1H2,2H3;;;/q;;+2;2*-1/b2-1-;;;;.
What are the key properties of calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene?
calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene has a molecular weight of 200.25 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene is sourced from PubChem (CID 174748492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).