tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium

C18H32O10Ti — CID 176729444

IUPACtris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium
SMILESCCCO.COC(=O)C=C(C)O.COC(=O)C=C(C)O.COC(=O)C=C(C)O.[Ti]
InChIInChI=1S/3C5H8O3.C3H8O.Ti/c3*1-4(6)3-5(7)8-2;1-2-3-4;/h3*3,6H,1-2H3;4H,2-3H2,1H3;
InChIKeyYKNLTSNNIKXWMJ-UHFFFAOYSA-N
MW456.31 g/mol
LogP2.25
Rot. Bonds4

About tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium

tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium (PubChem CID 176729444) has the molecular formula C18H32O10Ti and a molecular weight of 456.31 g/mol. Its IUPAC name is tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium.

Molecular Properties

Compound Nametris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium
PubChem CID176729444
Molecular FormulaC18H32O10Ti
Molecular Weight456.31 g/mol
Exact Mass456.15
IUPAC Nametris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium
SMILESCCCO.COC(=O)C=C(C)O.COC(=O)C=C(C)O.COC(=O)C=C(C)O.[Ti]
InChIInChI=1S/3C5H8O3.C3H8O.Ti/c3*1-4(6)3-5(7)8-2;1-2-3-4;/h3*3,6H,1-2H3;4H,2-3H2,1H3;
InChIKeyYKNLTSNNIKXWMJ-UHFFFAOYSA-N
XLogP2.25
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium
CID 176729452
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethanol;tris(4-hydroxypent-3-en-2-one);titanium
CID 176729441
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl (E)-3-methyloct-2-en-4-ynoate
CID 135083767
methyl (Z)-3-methyloct-2-enoate
CID 14332772
butyl 3-hydroxybut-2-enoate
CID 86173564
methyl 3-hydroxyoct-2-enoate
CID 139933241

Frequently Asked Questions

What is the IUPAC name of tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium?
The IUPAC name of tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium (CID 176729444) is tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium.
What is the SMILES notation for tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium?
The canonical SMILES for tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium is CCCO.COC(=O)C=C(C)O.COC(=O)C=C(C)O.COC(=O)C=C(C)O.[Ti].
What is the InChIKey of tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium?
The InChIKey is YKNLTSNNIKXWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H8O3.C3H8O.Ti/c3*1-4(6)3-5(7)8-2;1-2-3-4;/h3*3,6H,1-2H3;4H,2-3H2,1H3;.
What are the key properties of tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium?
tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium has a molecular weight of 456.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium is sourced from PubChem (CID 176729444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).