CID 175323655

C9H17BO3 — CID 175323655

IUPAC—
SMILES[B]C(CCCC)(C(=O)O)C(O)CC
InChIInChI=1S/C9H17BO3/c1-3-5-6-9(10,8(12)13)7(11)4-2/h7,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyICBGERCAMLIWGX-UHFFFAOYSA-N
MW184.04 g/mol
LogP1.36
Rot. Bonds6

About CID 175323655

CID 175323655 (PubChem CID 175323655) has the molecular formula C9H17BO3 and a molecular weight of 184.04 g/mol.

Molecular Properties

Compound NameCID 175323655
PubChem CID175323655
Molecular FormulaC9H17BO3
Molecular Weight184.04 g/mol
Exact Mass184.13
IUPAC Name—
SMILES[B]C(CCCC)(C(=O)O)C(O)CC
InChIInChI=1S/C9H17BO3/c1-3-5-6-9(10,8(12)13)7(11)4-2/h7,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyICBGERCAMLIWGX-UHFFFAOYSA-N
XLogP1.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.04
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 175323655 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

pentane-1,1,1-tricarboxylic acid
CID 19386814
2-butyl-2-methylhexanoic acid
CID 15930803
4,4-dimethylhexadecan-3-ol
CID 168719984
2-ethyl-2-iodohexanoic acid
CID 87787104
2-(1-bromoethyl)-2-ethylhexanoic acid
CID 174300584
benzoic acid;4-methyloctane-3,4-diol
CID 69100212
2-butyl-2-chlorohexanoic acid
CID 178066863
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2,2,3-trihydroxyheptanoic acid
CID 54223747
2-butyl-2-methylpentane-1,3-diol
CID 14742514
2,2,3-trihydroxybutanoic acid;2,2,3-trihydroxypentanoic acid
CID 175114056
2-hydroxy-2-propan-2-ylhexanoic acid
CID 22743973

Frequently Asked Questions

What is the IUPAC name of CID 175323655?
The IUPAC name of CID 175323655 (CID 175323655) is not available.
What is the SMILES notation for CID 175323655?
The canonical SMILES for CID 175323655 is [B]C(CCCC)(C(=O)O)C(O)CC.
What is the InChIKey of CID 175323655?
The InChIKey is ICBGERCAMLIWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO3/c1-3-5-6-9(10,8(12)13)7(11)4-2/h7,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of CID 175323655?
CID 175323655 has a molecular weight of 184.04 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175323655 is sourced from PubChem (CID 175323655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).