2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)

C12H22O3Ti+3 — CID 175725412

IUPAC2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
SMILESC=CCOCC(CC)(CO)COCC=C.[Ti+3]
InChIInChI=1S/C12H22O3.Ti/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h4-5,13H,1-2,6-11H2,3H3;/q;+3
InChIKeyOJYZMBGDNHBCCC-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.78
Rot. Bonds10

About 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)

2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+) (PubChem CID 175725412) has the molecular formula C12H22O3Ti+3 and a molecular weight of 262.17 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+).

Molecular Properties

Compound Name2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
PubChem CID175725412
Molecular FormulaC12H22O3Ti+3
Molecular Weight262.17 g/mol
Exact Mass262.10
IUPAC Name2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
SMILESC=CCOCC(CC)(CO)COCC=C.[Ti+3]
InChIInChI=1S/C12H22O3.Ti/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h4-5,13H,1-2,6-11H2,3H3;/q;+3
InChIKeyOJYZMBGDNHBCCC-UHFFFAOYSA-N
XLogP1.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol;hydrate
CID 141198690
2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propoxy]methyl]-3-prop-2-enoxypropoxy]methyl]propane-1,3-diol
CID 170562720
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
CID 6454241
6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol
CID 87260134
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
CID 165048402
3-(2-hydroxyethyl)-3-(prop-2-enoxymethyl)pentane-1,5-diol
CID 101473517
1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
CID 20740943
2-ethyl-2-(hydroxymethoxymethyl)propane-1,3-diol
CID 175057771
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
CID 89278353
3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol
CID 131737170

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)?
The IUPAC name of 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+) (CID 175725412) is 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+).
What is the SMILES notation for 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)?
The canonical SMILES for 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+) is C=CCOCC(CC)(CO)COCC=C.[Ti+3].
What is the InChIKey of 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)?
The InChIKey is OJYZMBGDNHBCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.Ti/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h4-5,13H,1-2,6-11H2,3H3;/q;+3.
What are the key properties of 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)?
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+) has a molecular weight of 262.17 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+) is sourced from PubChem (CID 175725412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).