2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium

C11H20O3Ti — CID 88617176

IUPAC2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium
SMILESC=CCOC(OCC=C)C(CC)CO.[Ti]
InChIInChI=1S/C11H20O3.Ti/c1-4-7-13-11(14-8-5-2)10(6-3)9-12;/h4-5,10-12H,1-2,6-9H2,3H3;
InChIKeyHETXCCAECOUUPA-UHFFFAOYSA-N
MW248.14 g/mol
LogP1.73
Rot. Bonds9

About 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium

2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium (PubChem CID 88617176) has the molecular formula C11H20O3Ti and a molecular weight of 248.14 g/mol. Its IUPAC name is 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium.

Molecular Properties

Compound Name2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium
PubChem CID88617176
Molecular FormulaC11H20O3Ti
Molecular Weight248.14 g/mol
Exact Mass248.09
IUPAC Name2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium
SMILESC=CCOC(OCC=C)C(CC)CO.[Ti]
InChIInChI=1S/C11H20O3.Ti/c1-4-7-13-11(14-8-5-2)10(6-3)9-12;/h4-5,10-12H,1-2,6-9H2,3H3;
InChIKeyHETXCCAECOUUPA-UHFFFAOYSA-N
XLogP1.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium?
The IUPAC name of 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium (CID 88617176) is 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium.
What is the SMILES notation for 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium?
The canonical SMILES for 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium is C=CCOC(OCC=C)C(CC)CO.[Ti].
What is the InChIKey of 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium?
The InChIKey is HETXCCAECOUUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.Ti/c1-4-7-13-11(14-8-5-2)10(6-3)9-12;/h4-5,10-12H,1-2,6-9H2,3H3;.
What are the key properties of 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium?
2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium has a molecular weight of 248.14 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enoxy)methyl]butan-1-ol;titanium is sourced from PubChem (CID 88617176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).