calcium pentane-1,5-diolate

C5H10CaO2 — CID 141408075

IUPACcalcium pentane-1,5-diolate
SMILES[Ca+2].[O-]CCCCC[O-]
InChIInChI=1S/C5H10O2.Ca/c6-4-2-1-3-5-7;/h1-5H2;/q-2;+2
InChIKeyPJDMBSBCFDXMTC-UHFFFAOYSA-N
MW142.21 g/mol
LogP-1.50
Rot. Bonds4

About calcium pentane-1,5-diolate

calcium pentane-1,5-diolate (PubChem CID 141408075) has the molecular formula C5H10CaO2 and a molecular weight of 142.21 g/mol. Its IUPAC name is calcium pentane-1,5-diolate.

Molecular Properties

Compound Namecalcium pentane-1,5-diolate
PubChem CID141408075
Molecular FormulaC5H10CaO2
Molecular Weight142.21 g/mol
Exact Mass142.03
IUPAC Namecalcium pentane-1,5-diolate
SMILES[Ca+2].[O-]CCCCC[O-]
InChIInChI=1S/C5H10O2.Ca/c6-4-2-1-3-5-7;/h1-5H2;/q-2;+2
InChIKeyPJDMBSBCFDXMTC-UHFFFAOYSA-N
XLogP-1.50
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.21
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(decan-1-olate)
CID 141290490
calcium bis(octan-1-olate)
CID 87749670
magnesium decan-1-olate
CID 3015949
barium(2+);bis(octadecan-1-olate)
CID 23324389
sodium octadecan-1-olate
CID 23689332
dimagnesium;decan-1-olate;dichloride
CID 134889916
magnesium;butan-1-olate;octan-1-olate
CID 24942472
6-(methylazaniumyl)hexan-1-olate
CID 101435332
magnesium;ethane;hexan-1-olate
CID 140967306
lithium 4-chlorobutan-1-olate
CID 139708494
decan-1-olate;bis(trimethylazanium);chloride
CID 141321168
aluminum;hexan-1-olate;bis(propan-2-olate)
CID 102269267

Frequently Asked Questions

What is the IUPAC name of calcium pentane-1,5-diolate?
The IUPAC name of calcium pentane-1,5-diolate (CID 141408075) is calcium pentane-1,5-diolate.
What is the SMILES notation for calcium pentane-1,5-diolate?
The canonical SMILES for calcium pentane-1,5-diolate is [Ca+2].[O-]CCCCC[O-].
What is the InChIKey of calcium pentane-1,5-diolate?
The InChIKey is PJDMBSBCFDXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.Ca/c6-4-2-1-3-5-7;/h1-5H2;/q-2;+2.
What are the key properties of calcium pentane-1,5-diolate?
calcium pentane-1,5-diolate has a molecular weight of 142.21 g/mol, XLogP of -1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium pentane-1,5-diolate is sourced from PubChem (CID 141408075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).