CID 70867691

C12H16BO2 — CID 70867691

IUPAC—
SMILESC[B]c1c(OC)cccc1C(=O)CCC
InChIInChI=1S/C12H16BO2/c1-4-6-10(14)9-7-5-8-11(15-3)12(9)13-2/h5,7-8H,4,6H2,1-3H3
InChIKeyDXQSYSIFZLLQJS-UHFFFAOYSA-N
MW203.07 g/mol
LogP2.06
Rot. Bonds5

About CID 70867691

CID 70867691 (PubChem CID 70867691) has the molecular formula C12H16BO2 and a molecular weight of 203.07 g/mol.

Molecular Properties

Compound NameCID 70867691
PubChem CID70867691
Molecular FormulaC12H16BO2
Molecular Weight203.07 g/mol
Exact Mass203.12
IUPAC Name—
SMILESC[B]c1c(OC)cccc1C(=O)CCC
InChIInChI=1S/C12H16BO2/c1-4-6-10(14)9-7-5-8-11(15-3)12(9)13-2/h5,7-8H,4,6H2,1-3H3
InChIKeyDXQSYSIFZLLQJS-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.07
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-methoxyphenyl)undecan-1-one
CID 63411736
N-[2-(2-methoxyphenyl)-2-oxoethyl]butanamide
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3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
3-butoxy-1-(2-methoxyphenyl)propan-1-one
CID 55096402
butanoyl 2-hydroxy-3-methoxybenzoate
CID 174943423
1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
CID 114983891
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of CID 70867691?
The IUPAC name of CID 70867691 (CID 70867691) is not available.
What is the SMILES notation for CID 70867691?
The canonical SMILES for CID 70867691 is C[B]c1c(OC)cccc1C(=O)CCC.
What is the InChIKey of CID 70867691?
The InChIKey is DXQSYSIFZLLQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BO2/c1-4-6-10(14)9-7-5-8-11(15-3)12(9)13-2/h5,7-8H,4,6H2,1-3H3.
What are the key properties of CID 70867691?
CID 70867691 has a molecular weight of 203.07 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70867691 is sourced from PubChem (CID 70867691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).