bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium

C16H32O6Ti — CID 172782621

IUPACbis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium
SMILESCC(=O)/C=C(\C)O.CC(=O)/C=C(\C)O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/2C5H8O2.2C3H8O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3,6H,1-2H3;2*3-4H,1-2H3;/b2*4-3+;;;
InChIKeyOLRBYEHWZZSYQQ-VVDZMTNVSA-N
MW368.29 g/mol
LogP2.85
Rot. Bonds2

About bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium

bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium (PubChem CID 172782621) has the molecular formula C16H32O6Ti and a molecular weight of 368.29 g/mol. Its IUPAC name is bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium.

Molecular Properties

Compound Namebis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium
PubChem CID172782621
Molecular FormulaC16H32O6Ti
Molecular Weight368.29 g/mol
Exact Mass368.17
IUPAC Namebis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium
SMILESCC(=O)/C=C(\C)O.CC(=O)/C=C(\C)O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/2C5H8O2.2C3H8O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3,6H,1-2H3;2*3-4H,1-2H3;/b2*4-3+;;;
InChIKeyOLRBYEHWZZSYQQ-VVDZMTNVSA-N
XLogP2.85
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium?
The IUPAC name of bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium (CID 172782621) is bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium.
What is the SMILES notation for bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium?
The canonical SMILES for bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium is CC(=O)/C=C(\C)O.CC(=O)/C=C(\C)O.CC(C)O.CC(C)O.[Ti].
What is the InChIKey of bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium?
The InChIKey is OLRBYEHWZZSYQQ-VVDZMTNVSA-N. The full InChI is InChI=1S/2C5H8O2.2C3H8O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3,6H,1-2H3;2*3-4H,1-2H3;/b2*4-3+;;;.
What are the key properties of bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium?
bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium has a molecular weight of 368.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium is sourced from PubChem (CID 172782621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).