CID 71107276

C16H24BO3 — CID 71107276

IUPAC—
SMILESC[B]c1ccc(OCCCOC2CCCCO2)cc1C
InChIInChI=1S/C16H24BO3/c1-13-12-14(7-8-15(13)17-2)18-10-5-11-20-16-6-3-4-9-19-16/h7-8,12,16H,3-6,9-11H2,1-2H3
InChIKeyLZQMQMKBBVKJAE-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.68
Rot. Bonds7

About CID 71107276

CID 71107276 (PubChem CID 71107276) has the molecular formula C16H24BO3 and a molecular weight of 275.18 g/mol.

Molecular Properties

Compound NameCID 71107276
PubChem CID71107276
Molecular FormulaC16H24BO3
Molecular Weight275.18 g/mol
Exact Mass275.18
IUPAC Name—
SMILESC[B]c1ccc(OCCCOC2CCCCO2)cc1C
InChIInChI=1S/C16H24BO3/c1-13-12-14(7-8-15(13)17-2)18-10-5-11-20-16-6-3-4-9-19-16/h7-8,12,16H,3-6,9-11H2,1-2H3
InChIKeyLZQMQMKBBVKJAE-UHFFFAOYSA-N
XLogP2.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
2-bromo-3-methyl-5-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 178150765
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
CID 71106654
CID 71106654
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-(2-phenoxyethoxy)oxane
CID 11736193
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-(3,4-dimethylphenoxy)oxane
CID 10987441

Frequently Asked Questions

What is the IUPAC name of CID 71107276?
The IUPAC name of CID 71107276 (CID 71107276) is not available.
What is the SMILES notation for CID 71107276?
The canonical SMILES for CID 71107276 is C[B]c1ccc(OCCCOC2CCCCO2)cc1C.
What is the InChIKey of CID 71107276?
The InChIKey is LZQMQMKBBVKJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BO3/c1-13-12-14(7-8-15(13)17-2)18-10-5-11-20-16-6-3-4-9-19-16/h7-8,12,16H,3-6,9-11H2,1-2H3.
What are the key properties of CID 71107276?
CID 71107276 has a molecular weight of 275.18 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71107276 is sourced from PubChem (CID 71107276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).