CID 173498091

C12H25B — CID 173498091

IUPAC—
SMILES[B]CCCC(C)(CCC)CCCC
InChIInChI=1S/C12H25B/c1-4-6-9-12(3,8-5-2)10-7-11-13/h4-11H2,1-3H3
InChIKeyXJXSYQXGPZYZFU-UHFFFAOYSA-N
MW180.14 g/mol
LogP4.35
Rot. Bonds8

About CID 173498091

CID 173498091 (PubChem CID 173498091) has the molecular formula C12H25B and a molecular weight of 180.14 g/mol.

Molecular Properties

Compound NameCID 173498091
PubChem CID173498091
Molecular FormulaC12H25B
Molecular Weight180.14 g/mol
Exact Mass180.20
IUPAC Name—
SMILES[B]CCCC(C)(CCC)CCCC
InChIInChI=1S/C12H25B/c1-4-6-9-12(3,8-5-2)10-7-11-13/h4-11H2,1-3H3
InChIKeyXJXSYQXGPZYZFU-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-propylnonane
CID 54241684
CID 174030929
CID 174030929
4-ethyl-4-methyloctane;propane
CID 176660925
5-butyl-5-methylpentadecane
CID 174700907
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
2,4-dimethyl-4-propyloctane
CID 57491235
ethane;4-ethyl-4-methylnonane
CID 164538733
1,1-difluoro-5-methyl-5-propylnon-1-ene
CID 154971319
4-ethyl-4-methyloctane;isocyanic acid
CID 87136372
4-(bromomethyl)-4-methylnonane
CID 66048915
CID 161096255
CID 161096255

Frequently Asked Questions

What is the IUPAC name of CID 173498091?
The IUPAC name of CID 173498091 (CID 173498091) is not available.
What is the SMILES notation for CID 173498091?
The canonical SMILES for CID 173498091 is [B]CCCC(C)(CCC)CCCC.
What is the InChIKey of CID 173498091?
The InChIKey is XJXSYQXGPZYZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25B/c1-4-6-9-12(3,8-5-2)10-7-11-13/h4-11H2,1-3H3.
What are the key properties of CID 173498091?
CID 173498091 has a molecular weight of 180.14 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173498091 is sourced from PubChem (CID 173498091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).