CID 88572220

C10H17BO2 — CID 88572220

IUPAC—
SMILES[B][C@@H]1O[C@](C=C)(CC)[C@H](C)C1OC
InChIInChI=1S/C10H17BO2/c1-5-10(6-2)7(3)8(12-4)9(11)13-10/h5,7-9H,1,6H2,2-4H3/t7-,8?,9-,10-/m1/s1
InChIKeyZBMDPQKIXXPFEX-GHBZHPFISA-N
MW180.06 g/mol
LogP1.50
Rot. Bonds3

About CID 88572220

CID 88572220 (PubChem CID 88572220) has the molecular formula C10H17BO2 and a molecular weight of 180.06 g/mol.

Molecular Properties

Compound NameCID 88572220
PubChem CID88572220
Molecular FormulaC10H17BO2
Molecular Weight180.06 g/mol
Exact Mass180.13
IUPAC Name—
SMILES[B][C@@H]1O[C@](C=C)(CC)[C@H](C)C1OC
InChIInChI=1S/C10H17BO2/c1-5-10(6-2)7(3)8(12-4)9(11)13-10/h5,7-9H,1,6H2,2-4H3/t7-,8?,9-,10-/m1/s1
InChIKeyZBMDPQKIXXPFEX-GHBZHPFISA-N
XLogP1.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 121440298
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CID 173574752
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CID 157793027
CID 157813975
CID 157813975
CID 165471439
CID 165471439

Frequently Asked Questions

What is the IUPAC name of CID 88572220?
The IUPAC name of CID 88572220 (CID 88572220) is not available.
What is the SMILES notation for CID 88572220?
The canonical SMILES for CID 88572220 is [B][C@@H]1O[C@](C=C)(CC)[C@H](C)C1OC.
What is the InChIKey of CID 88572220?
The InChIKey is ZBMDPQKIXXPFEX-GHBZHPFISA-N. The full InChI is InChI=1S/C10H17BO2/c1-5-10(6-2)7(3)8(12-4)9(11)13-10/h5,7-9H,1,6H2,2-4H3/t7-,8?,9-,10-/m1/s1.
What are the key properties of CID 88572220?
CID 88572220 has a molecular weight of 180.06 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88572220 is sourced from PubChem (CID 88572220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).