CID 172720605

C7H18BO — CID 172720605

IUPAC—
SMILESCC(C)O.CC[B]CC
InChIInChI=1S/C4H10B.C3H8O/c1-3-5-4-2;1-3(2)4/h3-4H2,1-2H3;3-4H,1-2H3
InChIKeyKVMQKQDEOZFAJT-UHFFFAOYSA-N
MW129.03 g/mol
LogP1.95
Rot. Bonds2

About CID 172720605

CID 172720605 (PubChem CID 172720605) has the molecular formula C7H18BO and a molecular weight of 129.03 g/mol.

Molecular Properties

Compound NameCID 172720605
PubChem CID172720605
Molecular FormulaC7H18BO
Molecular Weight129.03 g/mol
Exact Mass129.15
IUPAC Name—
SMILESCC(C)O.CC[B]CC
InChIInChI=1S/C4H10B.C3H8O/c1-3-5-4-2;1-3(2)4/h3-4H2,1-2H3;3-4H,1-2H3
InChIKeyKVMQKQDEOZFAJT-UHFFFAOYSA-N
XLogP1.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.03
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172720605?
The IUPAC name of CID 172720605 (CID 172720605) is not available.
What is the SMILES notation for CID 172720605?
The canonical SMILES for CID 172720605 is CC(C)O.CC[B]CC.
What is the InChIKey of CID 172720605?
The InChIKey is KVMQKQDEOZFAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10B.C3H8O/c1-3-5-4-2;1-3(2)4/h3-4H2,1-2H3;3-4H,1-2H3.
What are the key properties of CID 172720605?
CID 172720605 has a molecular weight of 129.03 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172720605 is sourced from PubChem (CID 172720605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).