CID 58681732

C15H19BO — CID 58681732

IUPAC—
SMILES[B][C@H]1C/C(=C/OCc2ccccc2)[C@@H](CC)C1
InChIInChI=1S/C15H19BO/c1-2-13-8-15(16)9-14(13)11-17-10-12-6-4-3-5-7-12/h3-7,11,13,15H,2,8-10H2,1H3/b14-11-/t13-,15+/m0/s1
InChIKeyKUDFELWXLUDEKW-PGLBUVMCSA-N
MW226.13 g/mol
LogP3.86
Rot. Bonds4

About CID 58681732

CID 58681732 (PubChem CID 58681732) has the molecular formula C15H19BO and a molecular weight of 226.13 g/mol.

Molecular Properties

Compound NameCID 58681732
PubChem CID58681732
Molecular FormulaC15H19BO
Molecular Weight226.13 g/mol
Exact Mass226.15
IUPAC Name—
SMILES[B][C@H]1C/C(=C/OCc2ccccc2)[C@@H](CC)C1
InChIInChI=1S/C15H19BO/c1-2-13-8-15(16)9-14(13)11-17-10-12-6-4-3-5-7-12/h3-7,11,13,15H,2,8-10H2,1H3/b14-11-/t13-,15+/m0/s1
InChIKeyKUDFELWXLUDEKW-PGLBUVMCSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 58681732 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

[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(213C)ethoxymethylbenzene
CID 87947851
ethane;ethenoxymethylbenzene
CID 144676673
1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone
CID 5470309
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate
CID 90059435
ethenoxymethylbenzene
CID 11116115
3,5-dimethyl-N-phenylmethoxycyclohexan-1-amine
CID 64974306
benzyl N-hydroxymethanimidate
CID 134694398
phenylmethoxymethylidenephosphane
CID 142882655
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794

Frequently Asked Questions

What is the IUPAC name of CID 58681732?
The IUPAC name of CID 58681732 (CID 58681732) is not available.
What is the SMILES notation for CID 58681732?
The canonical SMILES for CID 58681732 is [B][C@H]1C/C(=C/OCc2ccccc2)[C@@H](CC)C1.
What is the InChIKey of CID 58681732?
The InChIKey is KUDFELWXLUDEKW-PGLBUVMCSA-N. The full InChI is InChI=1S/C15H19BO/c1-2-13-8-15(16)9-14(13)11-17-10-12-6-4-3-5-7-12/h3-7,11,13,15H,2,8-10H2,1H3/b14-11-/t13-,15+/m0/s1.
What are the key properties of CID 58681732?
CID 58681732 has a molecular weight of 226.13 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58681732 is sourced from PubChem (CID 58681732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).