bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)

C16H24O6Ti — CID 102429681

IUPACbis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)
SMILESC=C/C=C/C(=O)[O-].C=C/C=C/C(=O)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]
InChIInChI=1S/2C5H6O2.2C3H7O.Ti/c2*1-2-3-4-5(6)7;2*1-3(2)4;/h2*2-4H,1H2,(H,6,7);2*3H,1-2H3;/q;;2*-1;+4/p-2/b2*4-3+;;;
InChIKeyABBHONWORWCHNQ-VVDZMTNVSA-L
MW360.23 g/mol
LogP-1.54
Rot. Bonds4

About bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)

bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+) (PubChem CID 102429681) has the molecular formula C16H24O6Ti and a molecular weight of 360.23 g/mol. Its IUPAC name is bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Namebis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)
PubChem CID102429681
Molecular FormulaC16H24O6Ti
Molecular Weight360.23 g/mol
Exact Mass360.11
IUPAC Namebis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)
SMILESC=C/C=C/C(=O)[O-].C=C/C=C/C(=O)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]
InChIInChI=1S/2C5H6O2.2C3H7O.Ti/c2*1-2-3-4-5(6)7;2*1-3(2)4;/h2*2-4H,1H2,(H,6,7);2*3H,1-2H3;/q;;2*-1;+4/p-2/b2*4-3+;;;
InChIKeyABBHONWORWCHNQ-VVDZMTNVSA-L
XLogP-1.54
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-methylhexa-3,5-dienoate
CID 22754991
bis((Z)-but-2-enedioate);copper
CID 172736667
2-methyl-3-methylidenehepta-4,6-dienoic acid
CID 123881666
(2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate
CID 176808093
(E)-but-2-enedioate
CID 5460307
(Z)-but-2-enedioate;bis(di(propan-2-yl)azanium)
CID 142313791
copper bis((2E,4E)-hexa-2,4-dienoate)
CID 6436412
trisodium;tris((2E,4E)-hexa-2,4-dienoate)
CID 175798878
cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
ethane;(2Z)-penta-2,4-dienamide
CID 143902044
dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)
CID 157350399
(E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate
CID 19365037

Frequently Asked Questions

What is the IUPAC name of bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)?
The IUPAC name of bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+) (CID 102429681) is bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+).
What is the SMILES notation for bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)?
The canonical SMILES for bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+) is C=C/C=C/C(=O)[O-].C=C/C=C/C(=O)[O-].CC(C)[O-].CC(C)[O-].[Ti+4].
What is the InChIKey of bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)?
The InChIKey is ABBHONWORWCHNQ-VVDZMTNVSA-L. The full InChI is InChI=1S/2C5H6O2.2C3H7O.Ti/c2*1-2-3-4-5(6)7;2*1-3(2)4;/h2*2-4H,1H2,(H,6,7);2*3H,1-2H3;/q;;2*-1;+4/p-2/b2*4-3+;;;.
What are the key properties of bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)?
bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+) has a molecular weight of 360.23 g/mol, XLogP of -1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 102429681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).