butyl acetate;titanium

C6H11O2Ti- — CID 175378743

IUPACbutyl acetate;titanium
SMILES[CH2-]C(=O)OCCCC.[Ti]
InChIInChI=1S/C6H11O2.Ti/c1-3-4-5-8-6(2)7;/h2-5H2,1H3;/q-1;
InChIKeyZXHILALGFHIAIO-UHFFFAOYSA-N
MW163.02 g/mol
LogP1.16
Rot. Bonds3

About butyl acetate;titanium

butyl acetate;titanium (PubChem CID 175378743) has the molecular formula C6H11O2Ti- and a molecular weight of 163.02 g/mol. Its IUPAC name is butyl acetate;titanium.

Molecular Properties

Compound Namebutyl acetate;titanium
PubChem CID175378743
Molecular FormulaC6H11O2Ti-
Molecular Weight163.02 g/mol
Exact Mass163.02
IUPAC Namebutyl acetate;titanium
SMILES[CH2-]C(=O)OCCCC.[Ti]
InChIInChI=1S/C6H11O2.Ti/c1-3-4-5-8-6(2)7;/h2-5H2,1H3;/q-1;
InChIKeyZXHILALGFHIAIO-UHFFFAOYSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.02
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
acetic acid;butyl acetate
CID 158450873
butyl hydrogen carbonate
CID 157271096
butyl carbamate;hydrochloride
CID 88609650
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl carbamate;phosphane
CID 174948771
magnesium;dibutyl carbonate;hydride
CID 174500135
butyl carbamate;hydroiodide
CID 161347358
butyl pentyl carbonate
CID 545576
acetic acid;butyl acetate;ethanol
CID 158061279

Frequently Asked Questions

What is the IUPAC name of butyl acetate;titanium?
The IUPAC name of butyl acetate;titanium (CID 175378743) is butyl acetate;titanium.
What is the SMILES notation for butyl acetate;titanium?
The canonical SMILES for butyl acetate;titanium is [CH2-]C(=O)OCCCC.[Ti].
What is the InChIKey of butyl acetate;titanium?
The InChIKey is ZXHILALGFHIAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O2.Ti/c1-3-4-5-8-6(2)7;/h2-5H2,1H3;/q-1;.
What are the key properties of butyl acetate;titanium?
butyl acetate;titanium has a molecular weight of 163.02 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;titanium is sourced from PubChem (CID 175378743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).