acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium

C14H29O5Ti- — CID 87841285

IUPACacetyl 2-ethylbutanoate;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.[CH2-]C(=O)OC(=O)C(CC)CC.[Ti]
InChIInChI=1S/C8H13O3.2C3H8O.Ti/c1-4-7(5-2)8(10)11-6(3)9;2*1-3(2)4;/h7H,3-5H2,1-2H3;2*3-4H,1-2H3;/q-1;;;
InChIKeyLCELOSSPXZGIMH-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.10
Rot. Bonds3

About acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium

acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium (PubChem CID 87841285) has the molecular formula C14H29O5Ti- and a molecular weight of 325.25 g/mol. Its IUPAC name is acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium.

Molecular Properties

Compound Nameacetyl 2-ethylbutanoate;bis(propan-2-ol);titanium
PubChem CID87841285
Molecular FormulaC14H29O5Ti-
Molecular Weight325.25 g/mol
Exact Mass325.15
IUPAC Nameacetyl 2-ethylbutanoate;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.[CH2-]C(=O)OC(=O)C(CC)CC.[Ti]
InChIInChI=1S/C8H13O3.2C3H8O.Ti/c1-4-7(5-2)8(10)11-6(3)9;2*1-3(2)4;/h7H,3-5H2,1-2H3;2*3-4H,1-2H3;/q-1;;;
InChIKeyLCELOSSPXZGIMH-UHFFFAOYSA-N
XLogP2.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

acetyl acetate;bis(propan-2-ol);titanium(2+)
CID 87402276
4-methylpentanoyl 2-ethylbutanoate
CID 146468898
2-ethylbutanoylperoxy 2-ethylbutaneperoxoate
CID 56625964
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
CID 87128526
ethyl acetate;bis(propan-2-ol)
CID 87186921
cyclobutane;2-(2-ethylbutanoyloxy)ethyl 2-ethylbutanoate
CID 67882707
propane;tris(propan-2-ol);titanium
CID 139888179
2-propylpentanoyl 2-propylpentanoate
CID 10923624
ethyl acetate;propan-2-ol;hydrate
CID 22041847

Frequently Asked Questions

What is the IUPAC name of acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium?
The IUPAC name of acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium (CID 87841285) is acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium.
What is the SMILES notation for acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium?
The canonical SMILES for acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium is CC(C)O.CC(C)O.[CH2-]C(=O)OC(=O)C(CC)CC.[Ti].
What is the InChIKey of acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium?
The InChIKey is LCELOSSPXZGIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O3.2C3H8O.Ti/c1-4-7(5-2)8(10)11-6(3)9;2*1-3(2)4;/h7H,3-5H2,1-2H3;2*3-4H,1-2H3;/q-1;;;.
What are the key properties of acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium?
acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium has a molecular weight of 325.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium is sourced from PubChem (CID 87841285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).