CID 88929410

C9H13BO2 — CID 88929410

IUPAC—
SMILES[B]CC(=O)C(=C)CC(=C)OCC
InChIInChI=1S/C9H13BO2/c1-4-12-8(3)5-7(2)9(11)6-10/h2-6H2,1H3
InChIKeyMTWZUAASBSUTRZ-UHFFFAOYSA-N
MW164.01 g/mol
LogP1.64
Rot. Bonds6

About CID 88929410

CID 88929410 (PubChem CID 88929410) has the molecular formula C9H13BO2 and a molecular weight of 164.01 g/mol.

Molecular Properties

Compound NameCID 88929410
PubChem CID88929410
Molecular FormulaC9H13BO2
Molecular Weight164.01 g/mol
Exact Mass164.10
IUPAC Name—
SMILES[B]CC(=O)C(=C)CC(=C)OCC
InChIInChI=1S/C9H13BO2/c1-4-12-8(3)5-7(2)9(11)6-10/h2-6H2,1H3
InChIKeyMTWZUAASBSUTRZ-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.01
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 88929410 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88929410?
The IUPAC name of CID 88929410 (CID 88929410) is not available.
What is the SMILES notation for CID 88929410?
The canonical SMILES for CID 88929410 is [B]CC(=O)C(=C)CC(=C)OCC.
What is the InChIKey of CID 88929410?
The InChIKey is MTWZUAASBSUTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO2/c1-4-12-8(3)5-7(2)9(11)6-10/h2-6H2,1H3.
What are the key properties of CID 88929410?
CID 88929410 has a molecular weight of 164.01 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88929410 is sourced from PubChem (CID 88929410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).