CID 157317157

C16H33BO — CID 157317157

IUPAC—
SMILESC=C.C=C.C=C.[B]OCCCCCCCCCC
InChIInChI=1S/C10H21BO.3C2H4/c1-2-3-4-5-6-7-8-9-10-12-11;3*1-2/h2-10H2,1H3;3*1-2H2
InChIKeyBDSSZTDURKLQQU-UHFFFAOYSA-N
MW252.25 g/mol
LogP5.63
Rot. Bonds9

About CID 157317157

CID 157317157 (PubChem CID 157317157) has the molecular formula C16H33BO and a molecular weight of 252.25 g/mol.

Molecular Properties

Compound NameCID 157317157
PubChem CID157317157
Molecular FormulaC16H33BO
Molecular Weight252.25 g/mol
Exact Mass252.26
IUPAC Name—
SMILESC=C.C=C.C=C.[B]OCCCCCCCCCC
InChIInChI=1S/C10H21BO.3C2H4/c1-2-3-4-5-6-7-8-9-10-12-11;3*1-2/h2-10H2,1H3;3*1-2H2
InChIKeyBDSSZTDURKLQQU-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.25
LogP ≤ 55.63
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 123245055
CID 123245055
ethene;undecane
CID 161157037
ethene;1-octoxyoctane;hydrate
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decane;ruthenium
CID 160818595
1-butoxybutane;1-butoxyhexane;ethane;ethene;methane
CID 162134079
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-decoxydocosane
CID 87077677
pentoxyphosphanium
CID 151109139
dodecylmercury;hydrate
CID 78070234
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769

Frequently Asked Questions

What is the IUPAC name of CID 157317157?
The IUPAC name of CID 157317157 (CID 157317157) is not available.
What is the SMILES notation for CID 157317157?
The canonical SMILES for CID 157317157 is C=C.C=C.C=C.[B]OCCCCCCCCCC.
What is the InChIKey of CID 157317157?
The InChIKey is BDSSZTDURKLQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BO.3C2H4/c1-2-3-4-5-6-7-8-9-10-12-11;3*1-2/h2-10H2,1H3;3*1-2H2.
What are the key properties of CID 157317157?
CID 157317157 has a molecular weight of 252.25 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157317157 is sourced from PubChem (CID 157317157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).