CID 162408716

C16H26BNO2 — CID 162408716

IUPAC—
SMILESCN(C)C.[B]CC(=O)CCCCOCc1ccccc1
InChIInChI=1S/C13H17BO2.C3H9N/c14-10-13(15)8-4-5-9-16-11-12-6-2-1-3-7-12;1-4(2)3/h1-3,6-7H,4-5,8-11H2;1-3H3
InChIKeyIFTQLNXLBGBYKW-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.71
Rot. Bonds8

About CID 162408716

CID 162408716 (PubChem CID 162408716) has the molecular formula C16H26BNO2 and a molecular weight of 275.20 g/mol.

Molecular Properties

Compound NameCID 162408716
PubChem CID162408716
Molecular FormulaC16H26BNO2
Molecular Weight275.20 g/mol
Exact Mass275.21
IUPAC Name—
SMILESCN(C)C.[B]CC(=O)CCCCOCc1ccccc1
InChIInChI=1S/C13H17BO2.C3H9N/c14-10-13(15)8-4-5-9-16-11-12-6-2-1-3-7-12;1-4(2)3/h1-3,6-7H,4-5,8-11H2;1-3H3
InChIKeyIFTQLNXLBGBYKW-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.71
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

N-methoxy-N-methyl-8-phenylmethoxyoctanamide
CID 169498132
(2-oxo-6-phenylmethoxyhexyl) methanesulfonate
CID 135042335
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
methyl 8-phenylmethoxyoctanoate
CID 562206
8-methylnon-8-enoxymethylbenzene
CID 10776845
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
CID 11847395
1-(methylamino)-6-phenylmethoxyhexan-3-one
CID 130588813
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
3-oxo-6-phenylmethoxyhexanenitrile
CID 14769837
6-[(4-phenylphenyl)methoxy]hexan-2-one
CID 67703506
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
acetic acid;butoxymethylbenzene
CID 139463153

Frequently Asked Questions

What is the IUPAC name of CID 162408716?
The IUPAC name of CID 162408716 (CID 162408716) is not available.
What is the SMILES notation for CID 162408716?
The canonical SMILES for CID 162408716 is CN(C)C.[B]CC(=O)CCCCOCc1ccccc1.
What is the InChIKey of CID 162408716?
The InChIKey is IFTQLNXLBGBYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO2.C3H9N/c14-10-13(15)8-4-5-9-16-11-12-6-2-1-3-7-12;1-4(2)3/h1-3,6-7H,4-5,8-11H2;1-3H3.
What are the key properties of CID 162408716?
CID 162408716 has a molecular weight of 275.20 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162408716 is sourced from PubChem (CID 162408716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).