CID 88852626

C5H9BO2 — CID 88852626

IUPAC—
SMILES[B]CCC(=O)OCC
InChIInChI=1S/C5H9BO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
InChIKeyHAHPUVUKFAXIBN-UHFFFAOYSA-N
MW111.94 g/mol
LogP0.53
Rot. Bonds3

About CID 88852626

CID 88852626 (PubChem CID 88852626) has the molecular formula C5H9BO2 and a molecular weight of 111.94 g/mol.

Molecular Properties

Compound NameCID 88852626
PubChem CID88852626
Molecular FormulaC5H9BO2
Molecular Weight111.94 g/mol
Exact Mass112.07
IUPAC Name—
SMILES[B]CCC(=O)OCC
InChIInChI=1S/C5H9BO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
InChIKeyHAHPUVUKFAXIBN-UHFFFAOYSA-N
XLogP0.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.94
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl butanoate;ethyl propanoate
CID 159309203
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
ethyl 3-sulfanylpropanoate
CID 21625
CID 135037216
CID 135037216
ethyl 3-iodopropanoate
CID 10911297
4-O-ethyl 1-O-methyl butanedioate
CID 522068

Frequently Asked Questions

What is the IUPAC name of CID 88852626?
The IUPAC name of CID 88852626 (CID 88852626) is not available.
What is the SMILES notation for CID 88852626?
The canonical SMILES for CID 88852626 is [B]CCC(=O)OCC.
What is the InChIKey of CID 88852626?
The InChIKey is HAHPUVUKFAXIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3.
What are the key properties of CID 88852626?
CID 88852626 has a molecular weight of 111.94 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88852626 is sourced from PubChem (CID 88852626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).