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

C14H32O6Ti — CID 176729452

IUPACmethyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium
SMILESCCCO.CCCO.CCCO.COC(=O)C=C(C)O.[Ti]
InChIInChI=1S/C5H8O3.3C3H8O.Ti/c1-4(6)3-5(7)8-2;3*1-2-3-4;/h3,6H,1-2H3;3*4H,2-3H2,1H3;
InChIKeyMQBVSGNAQODPGY-UHFFFAOYSA-N
MW344.27 g/mol
LogP1.78
Rot. Bonds4

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

methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium (PubChem CID 176729452) has the molecular formula C14H32O6Ti and a molecular weight of 344.27 g/mol. Its IUPAC name is methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium.

Molecular Properties

Compound Namemethyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium
PubChem CID176729452
Molecular FormulaC14H32O6Ti
Molecular Weight344.27 g/mol
Exact Mass344.17
IUPAC Namemethyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium
SMILESCCCO.CCCO.CCCO.COC(=O)C=C(C)O.[Ti]
InChIInChI=1S/C5H8O3.3C3H8O.Ti/c1-4(6)3-5(7)8-2;3*1-2-3-4;/h3,6H,1-2H3;3*4H,2-3H2,1H3;
InChIKeyMQBVSGNAQODPGY-UHFFFAOYSA-N
XLogP1.78
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium
CID 176729444
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 methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium?
The IUPAC name of methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium (CID 176729452) is methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium.
What is the SMILES notation for methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium?
The canonical SMILES for methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium is CCCO.CCCO.CCCO.COC(=O)C=C(C)O.[Ti].
What is the InChIKey of methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium?
The InChIKey is MQBVSGNAQODPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.3C3H8O.Ti/c1-4(6)3-5(7)8-2;3*1-2-3-4;/h3,6H,1-2H3;3*4H,2-3H2,1H3;.
What are the key properties of methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium?
methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium has a molecular weight of 344.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium is sourced from PubChem (CID 176729452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).