CID 177364809

C10H21BO4 — CID 177364809

IUPAC—
SMILESCC(C)(O)O.CO.[B][C@H]1CCC(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-PDLKQUIFSA-N
MW216.09 g/mol
LogP0.16
Rot. Bonds1

About CID 177364809

CID 177364809 (PubChem CID 177364809) has the molecular formula C10H21BO4 and a molecular weight of 216.09 g/mol.

Molecular Properties

Compound NameCID 177364809
PubChem CID177364809
Molecular FormulaC10H21BO4
Molecular Weight216.09 g/mol
Exact Mass216.15
IUPAC Name—
SMILESCC(C)(O)O.CO.[B][C@H]1CCC(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-PDLKQUIFSA-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 177364809?
The IUPAC name of CID 177364809 (CID 177364809) is not available.
What is the SMILES notation for CID 177364809?
The canonical SMILES for CID 177364809 is CC(C)(O)O.CO.[B][C@H]1CCC(C=C)O1.
What is the InChIKey of CID 177364809?
The InChIKey is RQVZXNCPUKFTJC-PDLKQUIFSA-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 177364809?
CID 177364809 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 177364809 is sourced from PubChem (CID 177364809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).