CID 88935582

C6H9BO2 — CID 88935582

IUPAC—
SMILES[B]C/C=C/C(=O)OCC
InChIInChI=1S/C6H9BO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+
InChIKeySECZDWUVEBDIOR-ONEGZZNKSA-N
MW123.95 g/mol
LogP0.69
Rot. Bonds3

About CID 88935582

CID 88935582 (PubChem CID 88935582) has the molecular formula C6H9BO2 and a molecular weight of 123.95 g/mol.

Molecular Properties

Compound NameCID 88935582
PubChem CID88935582
Molecular FormulaC6H9BO2
Molecular Weight123.95 g/mol
Exact Mass124.07
IUPAC Name—
SMILES[B]C/C=C/C(=O)OCC
InChIInChI=1S/C6H9BO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+
InChIKeySECZDWUVEBDIOR-ONEGZZNKSA-N
XLogP0.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.95
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 88935582 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

ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-5-iodopent-2-enoate
CID 88671590
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
CID 142476100
CID 142476100
ethyl 6-methylhepta-2,5-dienoate
CID 71346982
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041

Frequently Asked Questions

What is the IUPAC name of CID 88935582?
The IUPAC name of CID 88935582 (CID 88935582) is not available.
What is the SMILES notation for CID 88935582?
The canonical SMILES for CID 88935582 is [B]C/C=C/C(=O)OCC.
What is the InChIKey of CID 88935582?
The InChIKey is SECZDWUVEBDIOR-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9BO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+.
What are the key properties of CID 88935582?
CID 88935582 has a molecular weight of 123.95 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88935582 is sourced from PubChem (CID 88935582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).