calcium;hydride;2-phenylethenyl prop-2-enoate

C11H12CaO2 — CID 174470011

IUPACcalcium;hydride;2-phenylethenyl prop-2-enoate
SMILESC=CC(=O)OC=Cc1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H10O2.Ca.2H/c1-2-11(12)13-9-8-10-6-4-3-5-7-10;;;/h2-9H,1H2;;;/q;+2;2*-1
InChIKeyNORRSCQEIDGOFZ-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.23
Rot. Bonds3

About calcium;hydride;2-phenylethenyl prop-2-enoate

calcium;hydride;2-phenylethenyl prop-2-enoate (PubChem CID 174470011) has the molecular formula C11H12CaO2 and a molecular weight of 216.29 g/mol. Its IUPAC name is calcium;hydride;2-phenylethenyl prop-2-enoate.

Molecular Properties

Compound Namecalcium;hydride;2-phenylethenyl prop-2-enoate
PubChem CID174470011
Molecular FormulaC11H12CaO2
Molecular Weight216.29 g/mol
Exact Mass216.05
IUPAC Namecalcium;hydride;2-phenylethenyl prop-2-enoate
SMILESC=CC(=O)OC=Cc1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H10O2.Ca.2H/c1-2-11(12)13-9-8-10-6-4-3-5-7-10;;;/h2-9H,1H2;;;/q;+2;2*-1
InChIKeyNORRSCQEIDGOFZ-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-phenylethenyl prop-2-enoate;silyloxysilane
CID 173165185
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
bis(naphthalen-1-ol);2-phenylethenyl prop-2-enoate
CID 174753482
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate
CID 174499204
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
2-O-amino 1-O-(2-phenylethenyl) oxalate
CID 174927397
3-oxo-3-(2-phenylethenoxy)propanoic acid
CID 89421619
2-phenylethenyl propanoate
CID 15502186
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
(E)-3-phenylprop-2-enamide;prop-2-enamide
CID 66955302
2-phenylethenyl 3-hydroxypropanoate
CID 174401435

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-phenylethenyl prop-2-enoate?
The IUPAC name of calcium;hydride;2-phenylethenyl prop-2-enoate (CID 174470011) is calcium;hydride;2-phenylethenyl prop-2-enoate.
What is the SMILES notation for calcium;hydride;2-phenylethenyl prop-2-enoate?
The canonical SMILES for calcium;hydride;2-phenylethenyl prop-2-enoate is C=CC(=O)OC=Cc1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-phenylethenyl prop-2-enoate?
The InChIKey is NORRSCQEIDGOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2.Ca.2H/c1-2-11(12)13-9-8-10-6-4-3-5-7-10;;;/h2-9H,1H2;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-phenylethenyl prop-2-enoate?
calcium;hydride;2-phenylethenyl prop-2-enoate has a molecular weight of 216.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-phenylethenyl prop-2-enoate is sourced from PubChem (CID 174470011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).