CID 70998948

C11H16BO4 — CID 70998948

IUPAC—
SMILESCOc1cc([B]O)cc(OC)c1OC(C)C
InChIInChI=1S/C11H16BO4/c1-7(2)16-11-9(14-3)5-8(12-13)6-10(11)15-4/h5-7,13H,1-4H3
InChIKeyIHSVGLWLCIXDJU-UHFFFAOYSA-N
MW223.06 g/mol
LogP0.73
Rot. Bonds5

About CID 70998948

CID 70998948 (PubChem CID 70998948) has the molecular formula C11H16BO4 and a molecular weight of 223.06 g/mol.

Molecular Properties

Compound NameCID 70998948
PubChem CID70998948
Molecular FormulaC11H16BO4
Molecular Weight223.06 g/mol
Exact Mass223.11
IUPAC Name—
SMILESCOc1cc([B]O)cc(OC)c1OC(C)C
InChIInChI=1S/C11H16BO4/c1-7(2)16-11-9(14-3)5-8(12-13)6-10(11)15-4/h5-7,13H,1-4H3
InChIKeyIHSVGLWLCIXDJU-UHFFFAOYSA-N
XLogP0.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.06
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 70998948 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 15410462
2,3-dibromo-1,5-dimethoxy-4-propan-2-yloxybenzene
CID 11681892
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methanol
CID 45371684
5-bromo-1-chloro-3-methoxy-2-propan-2-yloxybenzene
CID 75486221
1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
CID 86212882
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 5398997
methyl 6-amino-3,4-dimethoxy-2-propan-2-yloxybenzoate
CID 18470661
2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate
CID 7139453
cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 67395031
1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-3-hydroxypropan-1-one
CID 144811836
(1R,3R,4R)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol
CID 101144289
(1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol
CID 101144288

Frequently Asked Questions

What is the IUPAC name of CID 70998948?
The IUPAC name of CID 70998948 (CID 70998948) is not available.
What is the SMILES notation for CID 70998948?
The canonical SMILES for CID 70998948 is COc1cc([B]O)cc(OC)c1OC(C)C.
What is the InChIKey of CID 70998948?
The InChIKey is IHSVGLWLCIXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BO4/c1-7(2)16-11-9(14-3)5-8(12-13)6-10(11)15-4/h5-7,13H,1-4H3.
What are the key properties of CID 70998948?
CID 70998948 has a molecular weight of 223.06 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70998948 is sourced from PubChem (CID 70998948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).