CID 172625443

C9H17BO3 — CID 172625443

IUPAC—
SMILESCC.[B]C1OC(CC)C2OCOC12
InChIInChI=1S/C7H11BO3.C2H6/c1-2-4-5-6(7(8)11-4)10-3-9-5;1-2/h4-7H,2-3H2,1H3;1-2H3
InChIKeyUEOBEASRBCVKIE-UHFFFAOYSA-N
MW184.04 g/mol
LogP1.06
Rot. Bonds1

About CID 172625443

CID 172625443 (PubChem CID 172625443) has the molecular formula C9H17BO3 and a molecular weight of 184.04 g/mol.

Molecular Properties

Compound NameCID 172625443
PubChem CID172625443
Molecular FormulaC9H17BO3
Molecular Weight184.04 g/mol
Exact Mass184.13
IUPAC Name—
SMILESCC.[B]C1OC(CC)C2OCOC12
InChIInChI=1S/C7H11BO3.C2H6/c1-2-4-5-6(7(8)11-4)10-3-9-5;1-2/h4-7H,2-3H2,1H3;1-2H3
InChIKeyUEOBEASRBCVKIE-UHFFFAOYSA-N
XLogP1.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.04
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 172625443 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

(4R)-4,8-diethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 58960567
(8R)-8-ethyl-4-propyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 130254477
4,5-diethyl-1,3-dioxolane;2,3-diethyloxirane
CID 142047920
(4R,4aR,8R,8aR)-8-ethyl-4-prop-2-ynyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 144837078
CID 23594186
CID 23594186
CID 58870598
CID 58870598
CID 20782811
CID 20782811
CID 88572284
CID 88572284
[(4R,8R,8aR)-4-(hydroxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol
CID 163521645
1-(5-ethyl-1,3-dioxolan-4-yl)-N-methylmethanamine
CID 129125937
(2R,3R)-2-(2-bromoethyl)-3-ethyloxirane
CID 102376956
CID 135037064
CID 135037064

Frequently Asked Questions

What is the IUPAC name of CID 172625443?
The IUPAC name of CID 172625443 (CID 172625443) is not available.
What is the SMILES notation for CID 172625443?
The canonical SMILES for CID 172625443 is CC.[B]C1OC(CC)C2OCOC12.
What is the InChIKey of CID 172625443?
The InChIKey is UEOBEASRBCVKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BO3.C2H6/c1-2-4-5-6(7(8)11-4)10-3-9-5;1-2/h4-7H,2-3H2,1H3;1-2H3.
What are the key properties of CID 172625443?
CID 172625443 has a molecular weight of 184.04 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172625443 is sourced from PubChem (CID 172625443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).