CID 177364958

C12H27BO4 — CID 177364958

IUPAC—
SMILESCC.CC(C)(O)O.CO.[B]C1CC[C@@H](C=C)O1
InChIInChI=1S/C6H9BO.C3H8O2.C2H6.CH4O/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;2H,1H3/t5-,6?;;;/m1.../s1
InChIKeyRLKIAMYEZOYKBX-FNMUXVMQSA-N
MW246.16 g/mol
LogP1.19
Rot. Bonds1

About CID 177364958

CID 177364958 (PubChem CID 177364958) has the molecular formula C12H27BO4 and a molecular weight of 246.16 g/mol.

Molecular Properties

Compound NameCID 177364958
PubChem CID177364958
Molecular FormulaC12H27BO4
Molecular Weight246.16 g/mol
Exact Mass246.20
IUPAC Name—
SMILESCC.CC(C)(O)O.CO.[B]C1CC[C@@H](C=C)O1
InChIInChI=1S/C6H9BO.C3H8O2.C2H6.CH4O/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;2H,1H3/t5-,6?;;;/m1.../s1
InChIKeyRLKIAMYEZOYKBX-FNMUXVMQSA-N
XLogP1.19
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 51.19
H-Bond Donors ≤ 53
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 177364958?
The IUPAC name of CID 177364958 (CID 177364958) is not available.
What is the SMILES notation for CID 177364958?
The canonical SMILES for CID 177364958 is CC.CC(C)(O)O.CO.[B]C1CC[C@@H](C=C)O1.
What is the InChIKey of CID 177364958?
The InChIKey is RLKIAMYEZOYKBX-FNMUXVMQSA-N. The full InChI is InChI=1S/C6H9BO.C3H8O2.C2H6.CH4O/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;2H,1H3/t5-,6?;;;/m1.../s1.
What are the key properties of CID 177364958?
CID 177364958 has a molecular weight of 246.16 g/mol, XLogP of 1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177364958 is sourced from PubChem (CID 177364958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).