calcium;hydride;4-hydroxybutyl prop-2-enoate

C7H14CaO3 — CID 175269190

IUPACcalcium;hydride;4-hydroxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCO.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H12O3.Ca.2H/c1-2-7(9)10-6-4-3-5-8;;;/h2,8H,1,3-6H2;;;/q;+2;2*-1
InChIKeyXCQQERZNJUQZRG-UHFFFAOYSA-N
MW186.26 g/mol
LogP0.33
Rot. Bonds5

About calcium;hydride;4-hydroxybutyl prop-2-enoate

calcium;hydride;4-hydroxybutyl prop-2-enoate (PubChem CID 175269190) has the molecular formula C7H14CaO3 and a molecular weight of 186.26 g/mol. Its IUPAC name is calcium;hydride;4-hydroxybutyl prop-2-enoate.

Molecular Properties

Compound Namecalcium;hydride;4-hydroxybutyl prop-2-enoate
PubChem CID175269190
Molecular FormulaC7H14CaO3
Molecular Weight186.26 g/mol
Exact Mass186.06
IUPAC Namecalcium;hydride;4-hydroxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCO.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H12O3.Ca.2H/c1-2-7(9)10-6-4-3-5-8;;;/h2,8H,1,3-6H2;;;/q;+2;2*-1
InChIKeyXCQQERZNJUQZRG-UHFFFAOYSA-N
XLogP0.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
decan-1-ol;decyl prop-2-enoate
CID 158001479
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
3-(3-hydroxypropoxy)propyl prop-2-enoate
CID 54397362
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;4-hydroxybutyl prop-2-enoate?
The IUPAC name of calcium;hydride;4-hydroxybutyl prop-2-enoate (CID 175269190) is calcium;hydride;4-hydroxybutyl prop-2-enoate.
What is the SMILES notation for calcium;hydride;4-hydroxybutyl prop-2-enoate?
The canonical SMILES for calcium;hydride;4-hydroxybutyl prop-2-enoate is C=CC(=O)OCCCCO.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;4-hydroxybutyl prop-2-enoate?
The InChIKey is XCQQERZNJUQZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.Ca.2H/c1-2-7(9)10-6-4-3-5-8;;;/h2,8H,1,3-6H2;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;4-hydroxybutyl prop-2-enoate?
calcium;hydride;4-hydroxybutyl prop-2-enoate has a molecular weight of 186.26 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;4-hydroxybutyl prop-2-enoate is sourced from PubChem (CID 175269190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).