CID 123554465

C12H19BO3 — CID 123554465

IUPAC—
SMILES[B]C1(C(=O)CCC(=O)OCC)CCCCC1
InChIInChI=1S/C12H19BO3/c1-2-16-11(15)7-6-10(14)12(13)8-4-3-5-9-12/h2-9H2,1H3
InChIKeyYNVUQXRRPXZFIR-UHFFFAOYSA-N
MW222.09 g/mol
LogP2.19
Rot. Bonds5

About CID 123554465

CID 123554465 (PubChem CID 123554465) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol.

Molecular Properties

Compound NameCID 123554465
PubChem CID123554465
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name—
SMILES[B]C1(C(=O)CCC(=O)OCC)CCCCC1
InChIInChI=1S/C12H19BO3/c1-2-16-11(15)7-6-10(14)12(13)8-4-3-5-9-12/h2-9H2,1H3
InChIKeyYNVUQXRRPXZFIR-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate
CID 80681018
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate
CID 116774928
cyclohexane;ethyl 3-hydroxypropanoate
CID 66723780
ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate
CID 165430283
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
cyclohexane;ethyl 4-hydroxybutanoate
CID 67158425
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 1-[(3-ethoxy-3-oxopropyl)amino]cyclohexane-1-carboxylate
CID 13282852
ethyl 3-[(1-aminocyclobutanecarbonyl)amino]propanoate
CID 81169398
3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
ethyl 4-oxo-4-(1-phenylcyclopropyl)butanoate
CID 66323170

Frequently Asked Questions

What is the IUPAC name of CID 123554465?
The IUPAC name of CID 123554465 (CID 123554465) is not available.
What is the SMILES notation for CID 123554465?
The canonical SMILES for CID 123554465 is [B]C1(C(=O)CCC(=O)OCC)CCCCC1.
What is the InChIKey of CID 123554465?
The InChIKey is YNVUQXRRPXZFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO3/c1-2-16-11(15)7-6-10(14)12(13)8-4-3-5-9-12/h2-9H2,1H3.
What are the key properties of CID 123554465?
CID 123554465 has a molecular weight of 222.09 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123554465 is sourced from PubChem (CID 123554465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).