CID 177365038

C10H21BO4 — CID 177365038

IUPAC—
SMILESCC(C)(O)O.CO.[B]C1CC[C@@H](C=C)O1
InChIInChI=1S/C6H9BO.C3H8O2.CH4O/c1-2-5-3-4-6(7)8-5;1-3(2,4)5;1-2/h2,5-6H,1,3-4H2;4-5H,1-2H3;2H,1H3/t5-,6?;;/m1../s1
InChIKeyRQVZXNCPUKFTJC-BLJHELNISA-N
MW216.09 g/mol
LogP0.16
Rot. Bonds1

About CID 177365038

CID 177365038 (PubChem CID 177365038) has the molecular formula C10H21BO4 and a molecular weight of 216.09 g/mol.

Molecular Properties

Compound NameCID 177365038
PubChem CID177365038
Molecular FormulaC10H21BO4
Molecular Weight216.09 g/mol
Exact Mass216.15
IUPAC Name—
SMILESCC(C)(O)O.CO.[B]C1CC[C@@H](C=C)O1
InChIInChI=1S/C6H9BO.C3H8O2.CH4O/c1-2-5-3-4-6(7)8-5;1-3(2,4)5;1-2/h2,5-6H,1,3-4H2;4-5H,1-2H3;2H,1H3/t5-,6?;;/m1../s1
InChIKeyRQVZXNCPUKFTJC-BLJHELNISA-N
XLogP0.16
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 50.16
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 177365038?
The IUPAC name of CID 177365038 (CID 177365038) is not available.
What is the SMILES notation for CID 177365038?
The canonical SMILES for CID 177365038 is CC(C)(O)O.CO.[B]C1CC[C@@H](C=C)O1.
What is the InChIKey of CID 177365038?
The InChIKey is RQVZXNCPUKFTJC-BLJHELNISA-N. The full InChI is InChI=1S/C6H9BO.C3H8O2.CH4O/c1-2-5-3-4-6(7)8-5;1-3(2,4)5;1-2/h2,5-6H,1,3-4H2;4-5H,1-2H3;2H,1H3/t5-,6?;;/m1../s1.
What are the key properties of CID 177365038?
CID 177365038 has a molecular weight of 216.09 g/mol, XLogP of 0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177365038 is sourced from PubChem (CID 177365038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).