calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)

C20H26CaO2 — CID 140751950

IUPACcalcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)
SMILESCCCC1=C([O-])CC=CC=C1.CCCC1=C([O-])CC=CC=C1.[Ca+2]
InChIInChI=1S/2C10H14O.Ca/c2*1-2-6-9-7-4-3-5-8-10(9)11;/h2*3-5,7,11H,2,6,8H2,1H3;/q;;+2/p-2
InChIKeyQTDXYSWRWSPUPL-UHFFFAOYSA-L
MW338.50 g/mol
LogP3.45
Rot. Bonds4

About calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)

calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate) (PubChem CID 140751950) has the molecular formula C20H26CaO2 and a molecular weight of 338.50 g/mol. Its IUPAC name is calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate).

Molecular Properties

Compound Namecalcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)
PubChem CID140751950
Molecular FormulaC20H26CaO2
Molecular Weight338.50 g/mol
Exact Mass338.16
IUPAC Namecalcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)
SMILESCCCC1=C([O-])CC=CC=C1.CCCC1=C([O-])CC=CC=C1.[Ca+2]
InChIInChI=1S/2C10H14O.Ca/c2*1-2-6-9-7-4-3-5-8-10(9)11;/h2*3-5,7,11H,2,6,8H2,1H3;/q;;+2/p-2
InChIKeyQTDXYSWRWSPUPL-UHFFFAOYSA-L
XLogP3.45
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1Z,3Z,5Z,7Z)-1,2,5,6-tetrapropylcycloocta-1,3,5,7-tetraene
CID 102028748
1,2-dipropylcyclohepta-1,3-diene
CID 175557137
ethane;2-(2-fluorocyclohepta-1,4,6-trien-1-yl)ethanamine
CID 143109921
tris(3,5-dimethylphenyl)-(2-propylcyclopenta-1,3-dien-1-yl)silane
CID 123161934
N-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]ethanamine
CID 163890974
2-ethylcycloocta-1,3,5-trien-1-amine
CID 67050807
1-ethyl-2-methylcyclohepta-1,3,5-triene
CID 143683160
1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride
CID 173025632
3,6-dipropylbenzene-1,2-diolate;nickel(2+)
CID 160952514
(5E)-5-butan-2-ylidenecyclohexa-1,3-diene
CID 10978663
2-ethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)cyclohepta-1,3,5-triene
CID 162362812
1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine
CID 123479326

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)?
The IUPAC name of calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate) (CID 140751950) is calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate).
What is the SMILES notation for calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)?
The canonical SMILES for calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate) is CCCC1=C([O-])CC=CC=C1.CCCC1=C([O-])CC=CC=C1.[Ca+2].
What is the InChIKey of calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)?
The InChIKey is QTDXYSWRWSPUPL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14O.Ca/c2*1-2-6-9-7-4-3-5-8-10(9)11;/h2*3-5,7,11H,2,6,8H2,1H3;/q;;+2/p-2.
What are the key properties of calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)?
calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate) has a molecular weight of 338.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate) is sourced from PubChem (CID 140751950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).