calcium (3Z,5Z)-octa-1,3,5,7-tetraene

C8H8Ca — CID 163204054

IUPACcalcium (3Z,5Z)-octa-1,3,5,7-tetraene
SMILES[Ca+2].[H]/[C-]=C/C=C\C=C/C=[C-]/[H]
InChIInChI=1S/C8H8.Ca/c1-3-5-7-8-6-4-2;/h1-8H;/q-2;+2/b7-5-,8-6-;
InChIKeyPSLIHUKBIOWIFB-OVDGFJEXSA-N
MW144.23 g/mol
LogP1.70
Rot. Bonds3

About calcium (3Z,5Z)-octa-1,3,5,7-tetraene

calcium (3Z,5Z)-octa-1,3,5,7-tetraene (PubChem CID 163204054) has the molecular formula C8H8Ca and a molecular weight of 144.23 g/mol. Its IUPAC name is calcium (3Z,5Z)-octa-1,3,5,7-tetraene.

Molecular Properties

Compound Namecalcium (3Z,5Z)-octa-1,3,5,7-tetraene
PubChem CID163204054
Molecular FormulaC8H8Ca
Molecular Weight144.23 g/mol
Exact Mass144.03
IUPAC Namecalcium (3Z,5Z)-octa-1,3,5,7-tetraene
SMILES[Ca+2].[H]/[C-]=C/C=C\C=C/C=[C-]/[H]
InChIInChI=1S/C8H8.Ca/c1-3-5-7-8-6-4-2;/h1-8H;/q-2;+2/b7-5-,8-6-;
InChIKeyPSLIHUKBIOWIFB-OVDGFJEXSA-N
XLogP1.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Hexatriene
CID 16695
Npc50861
CID 637866
(E,E,E)-2,4,6-Octatriene
CID 5368766
1,3,5-Hexatriene, (3E)-
CID 5367417
1,3,5,7-Octatetraene
CID 5463164
1,3,5-Hexatriene, (3Z)-
CID 5367415
Npc87960
CID 12533128
(4-Methyl-6-trifluoromethyl-pyrimidin-2-yl-sulfanyl)-acetic acid
CID 12378
Deca-1,3,5,7,9-pentaene
CID 110389
Decapentaene
CID 6437550
(14)Annulene
CID 11988275
[12]Annulene
CID 21764868

Frequently Asked Questions

What is the IUPAC name of calcium (3Z,5Z)-octa-1,3,5,7-tetraene?
The IUPAC name of calcium (3Z,5Z)-octa-1,3,5,7-tetraene (CID 163204054) is calcium (3Z,5Z)-octa-1,3,5,7-tetraene.
What is the SMILES notation for calcium (3Z,5Z)-octa-1,3,5,7-tetraene?
The canonical SMILES for calcium (3Z,5Z)-octa-1,3,5,7-tetraene is [Ca+2].[H]/[C-]=C/C=C\C=C/C=[C-]/[H].
What is the InChIKey of calcium (3Z,5Z)-octa-1,3,5,7-tetraene?
The InChIKey is PSLIHUKBIOWIFB-OVDGFJEXSA-N. The full InChI is InChI=1S/C8H8.Ca/c1-3-5-7-8-6-4-2;/h1-8H;/q-2;+2/b7-5-,8-6-;.
What are the key properties of calcium (3Z,5Z)-octa-1,3,5,7-tetraene?
calcium (3Z,5Z)-octa-1,3,5,7-tetraene has a molecular weight of 144.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (3Z,5Z)-octa-1,3,5,7-tetraene is sourced from PubChem (CID 163204054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).