butane;butane-1,4-diol;oxotitanium

C16H34O3Ti-6 — CID 87099019

IUPACbutane;butane-1,4-diol;oxotitanium
SMILESO=[Ti].OCCCCO.[CH2-]CC[CH2-].[CH2-]CC[CH2-].[CH2-]CC[CH2-]
InChIInChI=1S/C4H10O2.3C4H8.O.Ti/c5-3-1-2-4-6;3*1-3-4-2;;/h5-6H,1-4H2;3*1-4H2;;/q;3*-2;;
InChIKeyYNHZQFVTRCYQSA-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.93
Rot. Bonds6

About butane;butane-1,4-diol;oxotitanium

butane;butane-1,4-diol;oxotitanium (PubChem CID 87099019) has the molecular formula C16H34O3Ti-6 and a molecular weight of 322.31 g/mol. Its IUPAC name is butane;butane-1,4-diol;oxotitanium.

Molecular Properties

Compound Namebutane;butane-1,4-diol;oxotitanium
PubChem CID87099019
Molecular FormulaC16H34O3Ti-6
Molecular Weight322.31 g/mol
Exact Mass322.20
IUPAC Namebutane;butane-1,4-diol;oxotitanium
SMILESO=[Ti].OCCCCO.[CH2-]CC[CH2-].[CH2-]CC[CH2-].[CH2-]CC[CH2-]
InChIInChI=1S/C4H10O2.3C4H8.O.Ti/c5-3-1-2-4-6;3*1-3-4-2;;/h5-6H,1-4H2;3*1-4H2;;/q;3*-2;;
InChIKeyYNHZQFVTRCYQSA-UHFFFAOYSA-N
XLogP3.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

gold(1+);tetradecan-1-ol;tetratriacontane-1,34-diol
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butan-1-ol;zirconium
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CID 59344107
butan-1-ol;chromium
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magnesium butan-1-ol
CID 173375874
bis(dodecan-1-ol);oxotitanium
CID 88616960
hexane-1,6-diol;octane-1,8-diol
CID 21202869
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pentadecane-1,15-diol
CID 518994
butane-1,4-diol;zinc
CID 170696072
CID 157146691
CID 157146691
trioctacontane-1,83-diol
CID 87526146

Frequently Asked Questions

What is the IUPAC name of butane;butane-1,4-diol;oxotitanium?
The IUPAC name of butane;butane-1,4-diol;oxotitanium (CID 87099019) is butane;butane-1,4-diol;oxotitanium.
What is the SMILES notation for butane;butane-1,4-diol;oxotitanium?
The canonical SMILES for butane;butane-1,4-diol;oxotitanium is O=[Ti].OCCCCO.[CH2-]CC[CH2-].[CH2-]CC[CH2-].[CH2-]CC[CH2-].
What is the InChIKey of butane;butane-1,4-diol;oxotitanium?
The InChIKey is YNHZQFVTRCYQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.3C4H8.O.Ti/c5-3-1-2-4-6;3*1-3-4-2;;/h5-6H,1-4H2;3*1-4H2;;/q;3*-2;;.
What are the key properties of butane;butane-1,4-diol;oxotitanium?
butane;butane-1,4-diol;oxotitanium has a molecular weight of 322.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butane-1,4-diol;oxotitanium is sourced from PubChem (CID 87099019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).