CID 174022154

C12H15BO2 — CID 174022154

IUPAC—
SMILES[B]/C=C\C=C(/O)O/C(=C/C=C\C=C)CC
InChIInChI=1S/C12H15BO2/c1-3-5-6-8-11(4-2)15-12(14)9-7-10-13/h3,5-10,14H,1,4H2,2H3/b6-5-,10-7-,11-8+,12-9+
InChIKeyMROHQTVPFASDLX-ZEOPWEJQSA-N
MW202.06 g/mol
LogP3.12
Rot. Bonds6

About CID 174022154

CID 174022154 (PubChem CID 174022154) has the molecular formula C12H15BO2 and a molecular weight of 202.06 g/mol.

Molecular Properties

Compound NameCID 174022154
PubChem CID174022154
Molecular FormulaC12H15BO2
Molecular Weight202.06 g/mol
Exact Mass202.12
IUPAC Name—
SMILES[B]/C=C\C=C(/O)O/C(=C/C=C\C=C)CC
InChIInChI=1S/C12H15BO2/c1-3-5-6-8-11(4-2)15-12(14)9-7-10-13/h3,5-10,14H,1,4H2,2H3/b6-5-,10-7-,11-8+,12-9+
InChIKeyMROHQTVPFASDLX-ZEOPWEJQSA-N
XLogP3.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.06
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174022154?
The IUPAC name of CID 174022154 (CID 174022154) is not available.
What is the SMILES notation for CID 174022154?
The canonical SMILES for CID 174022154 is [B]/C=C\C=C(/O)O/C(=C/C=C\C=C)CC.
What is the InChIKey of CID 174022154?
The InChIKey is MROHQTVPFASDLX-ZEOPWEJQSA-N. The full InChI is InChI=1S/C12H15BO2/c1-3-5-6-8-11(4-2)15-12(14)9-7-10-13/h3,5-10,14H,1,4H2,2H3/b6-5-,10-7-,11-8+,12-9+.
What are the key properties of CID 174022154?
CID 174022154 has a molecular weight of 202.06 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174022154 is sourced from PubChem (CID 174022154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).