CID 57098633

C8H18BO2 — CID 57098633

IUPAC—
SMILESCCCOC[B]COCCC
InChIInChI=1S/C8H18BO2/c1-3-5-10-7-9-8-11-6-4-2/h3-8H2,1-2H3
InChIKeyYKFACJRVZHRKFU-UHFFFAOYSA-N
MW157.04 g/mol
LogP1.46
Rot. Bonds8

About CID 57098633

CID 57098633 (PubChem CID 57098633) has the molecular formula C8H18BO2 and a molecular weight of 157.04 g/mol.

Molecular Properties

Compound NameCID 57098633
PubChem CID57098633
Molecular FormulaC8H18BO2
Molecular Weight157.04 g/mol
Exact Mass157.14
IUPAC Name—
SMILESCCCOC[B]COCCC
InChIInChI=1S/C8H18BO2/c1-3-5-10-7-9-8-11-6-4-2/h3-8H2,1-2H3
InChIKeyYKFACJRVZHRKFU-UHFFFAOYSA-N
XLogP1.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.04
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;propane;1-propoxypropane
CID 143757970
ethane-1,2-diol;methane;1-propoxypropane
CID 19065615
1-[2-(iodomethoxy)ethoxy]propane
CID 122592069
1-ethoxypropane;methane
CID 158784820
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 88861501
chloromercury;1-ethoxypropane
CID 175272647
3-methyl-1-propoxypentane
CID 123388243
azane;1-propoxybutane
CID 87292575
1-methoxy-2-(2-methoxyethoxy)ethane;1-propoxypropane
CID 160614249
methane;1-propoxybutane
CID 162202436
1-(propoxymethylsulfanylmethoxy)propane
CID 151305638

Frequently Asked Questions

What is the IUPAC name of CID 57098633?
The IUPAC name of CID 57098633 (CID 57098633) is not available.
What is the SMILES notation for CID 57098633?
The canonical SMILES for CID 57098633 is CCCOC[B]COCCC.
What is the InChIKey of CID 57098633?
The InChIKey is YKFACJRVZHRKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BO2/c1-3-5-10-7-9-8-11-6-4-2/h3-8H2,1-2H3.
What are the key properties of CID 57098633?
CID 57098633 has a molecular weight of 157.04 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57098633 is sourced from PubChem (CID 57098633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).