bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)

C16H30O4Ti — CID 175509544

IUPACbis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)
SMILESCCCC(O)C([C-]=O)CC.CCCC(O)C([C-]=O)CC.[Ti+2]
InChIInChI=1S/2C8H15O2.Ti/c2*1-3-5-8(10)7(4-2)6-9;/h2*7-8,10H,3-5H2,1-2H3;/q2*-1;+2
InChIKeyXEMMVVNUNAZQFN-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.56
Rot. Bonds10

About bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)

bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+) (PubChem CID 175509544) has the molecular formula C16H30O4Ti and a molecular weight of 334.28 g/mol. Its IUPAC name is bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+).

Molecular Properties

Compound Namebis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)
PubChem CID175509544
Molecular FormulaC16H30O4Ti
Molecular Weight334.28 g/mol
Exact Mass334.16
IUPAC Namebis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)
SMILESCCCC(O)C([C-]=O)CC.CCCC(O)C([C-]=O)CC.[Ti+2]
InChIInChI=1S/2C8H15O2.Ti/c2*1-3-5-8(10)7(4-2)6-9;/h2*7-8,10H,3-5H2,1-2H3;/q2*-1;+2
InChIKeyXEMMVVNUNAZQFN-UHFFFAOYSA-N
XLogP2.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octane-4,5-diol;hydrate
CID 141056272
decane-4,5,6,7-tetrol
CID 73238857
3-(aminomethyl)heptan-4-ol
CID 54499673
hexane-2,3-diol
CID 159913798
5-butylnonan-4-ol
CID 173066814
butane;butane-1,1-diol
CID 87427051
3-(methoxymethyl)heptan-4-ol
CID 83051551
ethane-1,2-diol;2-ethylhexane-1,3-diol;propane
CID 174469450
3-ethyl-2-methylheptan-4-ol
CID 23384905
(4S)-3-ethyl-2-methylheptan-4-ol
CID 59039449
2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol
CID 161019613
4-hydroxyheptane-3-sulfonate
CID 169293351

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)?
The IUPAC name of bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+) (CID 175509544) is bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+).
What is the SMILES notation for bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)?
The canonical SMILES for bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+) is CCCC(O)C([C-]=O)CC.CCCC(O)C([C-]=O)CC.[Ti+2].
What is the InChIKey of bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)?
The InChIKey is XEMMVVNUNAZQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H15O2.Ti/c2*1-3-5-8(10)7(4-2)6-9;/h2*7-8,10H,3-5H2,1-2H3;/q2*-1;+2.
What are the key properties of bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+)?
bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+) has a molecular weight of 334.28 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-hydroxyhexan-1-one);titanium(2+) is sourced from PubChem (CID 175509544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).