CID 88533408

C8H13BO4 — CID 88533408

IUPAC—
SMILES[B]C1OC(CO)[C@@H](O)[C@]1(O)CC=C
InChIInChI=1S/C8H13BO4/c1-2-3-8(12)6(11)5(4-10)13-7(8)9/h2,5-7,10-12H,1,3-4H2/t5?,6-,7?,8-/m1/s1
InChIKeyGBTJZAFLUHLZNY-WMEPKMGJSA-N
MW184.00 g/mol
LogP-1.46
Rot. Bonds3

About CID 88533408

CID 88533408 (PubChem CID 88533408) has the molecular formula C8H13BO4 and a molecular weight of 184.00 g/mol.

Molecular Properties

Compound NameCID 88533408
PubChem CID88533408
Molecular FormulaC8H13BO4
Molecular Weight184.00 g/mol
Exact Mass184.09
IUPAC Name—
SMILES[B]C1OC(CO)[C@@H](O)[C@]1(O)CC=C
InChIInChI=1S/C8H13BO4/c1-2-3-8(12)6(11)5(4-10)13-7(8)9/h2,5-7,10-12H,1,3-4H2/t5?,6-,7?,8-/m1/s1
InChIKeyGBTJZAFLUHLZNY-WMEPKMGJSA-N
XLogP-1.46
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.00
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88533408?
The IUPAC name of CID 88533408 (CID 88533408) is not available.
What is the SMILES notation for CID 88533408?
The canonical SMILES for CID 88533408 is [B]C1OC(CO)[C@@H](O)[C@]1(O)CC=C.
What is the InChIKey of CID 88533408?
The InChIKey is GBTJZAFLUHLZNY-WMEPKMGJSA-N. The full InChI is InChI=1S/C8H13BO4/c1-2-3-8(12)6(11)5(4-10)13-7(8)9/h2,5-7,10-12H,1,3-4H2/t5?,6-,7?,8-/m1/s1.
What are the key properties of CID 88533408?
CID 88533408 has a molecular weight of 184.00 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88533408 is sourced from PubChem (CID 88533408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).