CID 175503232

C12H26B2O — CID 175503232

IUPAC—
SMILES[B]CCCC.[B]CCCCOCCCC
InChIInChI=1S/C8H17BO.C4H9B/c1-2-3-7-10-8-5-4-6-9;1-2-3-4-5/h2-8H2,1H3;2-4H2,1H3
InChIKeyMMJDYIZQDVZHNO-UHFFFAOYSA-N
MW207.96 g/mol
LogP3.54
Rot. Bonds9

About CID 175503232

CID 175503232 (PubChem CID 175503232) has the molecular formula C12H26B2O and a molecular weight of 207.96 g/mol.

Molecular Properties

Compound NameCID 175503232
PubChem CID175503232
Molecular FormulaC12H26B2O
Molecular Weight207.96 g/mol
Exact Mass208.22
IUPAC Name—
SMILES[B]CCCC.[B]CCCCOCCCC
InChIInChI=1S/C8H17BO.C4H9B/c1-2-3-7-10-8-5-4-6-9;1-2-3-4-5/h2-8H2,1H3;2-4H2,1H3
InChIKeyMMJDYIZQDVZHNO-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.96
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-butoxypentane;niobium
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1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-butoxydotriacontane
CID 91693232
aluminum;1-butoxybutane;hydride
CID 174684135
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-butoxybutane;methoxymethane
CID 18401298
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769

Frequently Asked Questions

What is the IUPAC name of CID 175503232?
The IUPAC name of CID 175503232 (CID 175503232) is not available.
What is the SMILES notation for CID 175503232?
The canonical SMILES for CID 175503232 is [B]CCCC.[B]CCCCOCCCC.
What is the InChIKey of CID 175503232?
The InChIKey is MMJDYIZQDVZHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO.C4H9B/c1-2-3-7-10-8-5-4-6-9;1-2-3-4-5/h2-8H2,1H3;2-4H2,1H3.
What are the key properties of CID 175503232?
CID 175503232 has a molecular weight of 207.96 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175503232 is sourced from PubChem (CID 175503232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).