CID 162444121

C16H24BO — CID 162444121

IUPAC—
SMILESC=C/C=c1/cc([B]C=O)cc/c1=C/C.CC.CC
InChIInChI=1S/C12H12BO.2C2H6/c1-3-5-11-8-12(13-9-14)7-6-10(11)4-2;2*1-2/h3-9H,1H2,2H3;2*1-2H3/b10-4-,11-5-;;
InChIKeyCDYDUZSDGGWVDH-QMCNLJKVSA-N
MW243.18 g/mol
LogP2.03
Rot. Bonds3

About CID 162444121

CID 162444121 (PubChem CID 162444121) has the molecular formula C16H24BO and a molecular weight of 243.18 g/mol.

Molecular Properties

Compound NameCID 162444121
PubChem CID162444121
Molecular FormulaC16H24BO
Molecular Weight243.18 g/mol
Exact Mass243.19
IUPAC Name—
SMILESC=C/C=c1/cc([B]C=O)cc/c1=C/C.CC.CC
InChIInChI=1S/C12H12BO.2C2H6/c1-3-5-11-8-12(13-9-14)7-6-10(11)4-2;2*1-2/h3-9H,1H2,2H3;2*1-2H3/b10-4-,11-5-;;
InChIKeyCDYDUZSDGGWVDH-QMCNLJKVSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162444121?
The IUPAC name of CID 162444121 (CID 162444121) is not available.
What is the SMILES notation for CID 162444121?
The canonical SMILES for CID 162444121 is C=C/C=c1/cc([B]C=O)cc/c1=C/C.CC.CC.
What is the InChIKey of CID 162444121?
The InChIKey is CDYDUZSDGGWVDH-QMCNLJKVSA-N. The full InChI is InChI=1S/C12H12BO.2C2H6/c1-3-5-11-8-12(13-9-14)7-6-10(11)4-2;2*1-2/h3-9H,1H2,2H3;2*1-2H3/b10-4-,11-5-;;.
What are the key properties of CID 162444121?
CID 162444121 has a molecular weight of 243.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162444121 is sourced from PubChem (CID 162444121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).