carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))

C21H50O6Ti2 — CID 157312660

IUPACcarbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))
SMILESCCOC(O)CC(O)C(C)(C)C.COC(O)CC(O)C(C)(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Ti+2].[Ti+2]
InChIInChI=1S/C9H20O3.C8H18O3.4CH3.2Ti/c1-5-12-8(11)6-7(10)9(2,3)4;1-8(2,3)6(9)5-7(10)11-4;;;;;;/h7-8,10-11H,5-6H2,1-4H3;6-7,9-10H,5H2,1-4H3;4*1H3;;/q;;4*-1;2*+2
InChIKeyLCHNQMCGQDXHQA-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.68
Rot. Bonds7

About carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))

carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+)) (PubChem CID 157312660) has the molecular formula C21H50O6Ti2 and a molecular weight of 494.36 g/mol. Its IUPAC name is carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+)).

Molecular Properties

Compound Namecarbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))
PubChem CID157312660
Molecular FormulaC21H50O6Ti2
Molecular Weight494.36 g/mol
Exact Mass494.26
IUPAC Namecarbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))
SMILESCCOC(O)CC(O)C(C)(C)C.COC(O)CC(O)C(C)(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Ti+2].[Ti+2]
InChIInChI=1S/C9H20O3.C8H18O3.4CH3.2Ti/c1-5-12-8(11)6-7(10)9(2,3)4;1-8(2,3)6(9)5-7(10)11-4;;;;;;/h7-8,10-11H,5-6H2,1-4H3;6-7,9-10H,5H2,1-4H3;4*1H3;;/q;;4*-1;2*+2
InChIKeyLCHNQMCGQDXHQA-UHFFFAOYSA-N
XLogP3.68
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 91117012
(3S)-3-ethoxy-2,2-dimethylpentane
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CID 159597367
CID 159597367
1-methoxypropan-1-ol;hydrate
CID 141025991
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(3R,5R)-5-amino-2,2,6,6-tetramethylheptan-3-ol
CID 171237770
2,2-diethoxy-1-methoxyethanol
CID 123958282
5-amino-2,2,6,6-tetramethylheptan-3-ol
CID 18738413
(Z,3S)-2,2-dimethyloct-5-en-3-ol
CID 158993926

Frequently Asked Questions

What is the IUPAC name of carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))?
The IUPAC name of carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+)) (CID 157312660) is carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+)).
What is the SMILES notation for carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))?
The canonical SMILES for carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+)) is CCOC(O)CC(O)C(C)(C)C.COC(O)CC(O)C(C)(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Ti+2].[Ti+2].
What is the InChIKey of carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))?
The InChIKey is LCHNQMCGQDXHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3.C8H18O3.4CH3.2Ti/c1-5-12-8(11)6-7(10)9(2,3)4;1-8(2,3)6(9)5-7(10)11-4;;;;;;/h7-8,10-11H,5-6H2,1-4H3;6-7,9-10H,5H2,1-4H3;4*1H3;;/q;;4*-1;2*+2.
What are the key properties of carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))?
carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+)) has a molecular weight of 494.36 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+)) is sourced from PubChem (CID 157312660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).