1-butoxybutane;titanium

C8H18OTi — CID 87837537

IUPAC1-butoxybutane;titanium
SMILESCCCCOCCCC.[Ti]
InChIInChI=1S/C8H18O.Ti/c1-3-5-7-9-8-6-4-2;/h3-8H2,1-2H3;
InChIKeyCSPHADMPUXHMCY-UHFFFAOYSA-N
MW178.10 g/mol
LogP2.60
Rot. Bonds6

About 1-butoxybutane;titanium

1-butoxybutane;titanium (PubChem CID 87837537) has the molecular formula C8H18OTi and a molecular weight of 178.10 g/mol. Its IUPAC name is 1-butoxybutane;titanium.

Molecular Properties

Compound Name1-butoxybutane;titanium
PubChem CID87837537
Molecular FormulaC8H18OTi
Molecular Weight178.10 g/mol
Exact Mass178.08
IUPAC Name1-butoxybutane;titanium
SMILESCCCCOCCCC.[Ti]
InChIInChI=1S/C8H18O.Ti/c1-3-5-7-9-8-6-4-2;/h3-8H2,1-2H3;
InChIKeyCSPHADMPUXHMCY-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.10
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;titanium?
The IUPAC name of 1-butoxybutane;titanium (CID 87837537) is 1-butoxybutane;titanium.
What is the SMILES notation for 1-butoxybutane;titanium?
The canonical SMILES for 1-butoxybutane;titanium is CCCCOCCCC.[Ti].
What is the InChIKey of 1-butoxybutane;titanium?
The InChIKey is CSPHADMPUXHMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.Ti/c1-3-5-7-9-8-6-4-2;/h3-8H2,1-2H3;.
What are the key properties of 1-butoxybutane;titanium?
1-butoxybutane;titanium has a molecular weight of 178.10 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;titanium is sourced from PubChem (CID 87837537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).