CID 177364785

C12H25BO4 — CID 177364785

IUPAC—
SMILESC=O.CC.CC(C)(O)O.[B][C@H]1CC[C@@H](C=C)O1
InChIInChI=1S/C6H9BO.C3H8O2.C2H6.CH2O/c1-2-5-3-4-6(7)8-5;1-3(2,4)5;2*1-2/h2,5-6H,1,3-4H2;4-5H,1-2H3;1-2H3;1H2/t5-,6-;;;/m1.../s1
InChIKeyAVEGADOPJUTGIZ-SKSSAGQDSA-N
MW244.14 g/mol
LogP1.39
Rot. Bonds1

About CID 177364785

CID 177364785 (PubChem CID 177364785) has the molecular formula C12H25BO4 and a molecular weight of 244.14 g/mol.

Molecular Properties

Compound NameCID 177364785
PubChem CID177364785
Molecular FormulaC12H25BO4
Molecular Weight244.14 g/mol
Exact Mass244.18
IUPAC Name—
SMILESC=O.CC.CC(C)(O)O.[B][C@H]1CC[C@@H](C=C)O1
InChIInChI=1S/C6H9BO.C3H8O2.C2H6.CH2O/c1-2-5-3-4-6(7)8-5;1-3(2,4)5;2*1-2/h2,5-6H,1,3-4H2;4-5H,1-2H3;1-2H3;1H2/t5-,6-;;;/m1.../s1
InChIKeyAVEGADOPJUTGIZ-SKSSAGQDSA-N
XLogP1.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177364785?
The IUPAC name of CID 177364785 (CID 177364785) is not available.
What is the SMILES notation for CID 177364785?
The canonical SMILES for CID 177364785 is C=O.CC.CC(C)(O)O.[B][C@H]1CC[C@@H](C=C)O1.
What is the InChIKey of CID 177364785?
The InChIKey is AVEGADOPJUTGIZ-SKSSAGQDSA-N. The full InChI is InChI=1S/C6H9BO.C3H8O2.C2H6.CH2O/c1-2-5-3-4-6(7)8-5;1-3(2,4)5;2*1-2/h2,5-6H,1,3-4H2;4-5H,1-2H3;1-2H3;1H2/t5-,6-;;;/m1.../s1.
What are the key properties of CID 177364785?
CID 177364785 has a molecular weight of 244.14 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177364785 is sourced from PubChem (CID 177364785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).