CID 57413430

C12H21BP — CID 57413430

IUPAC—
SMILESCP(C(C)(C)C)C1(C)C=CCC=C1.[B]
InChIInChI=1S/C12H21P.B/c1-11(2,3)13(5)12(4)9-7-6-8-10-12;/h7-10H,6H2,1-5H3;
InChIKeyGQRYRRQIZXJCQT-UHFFFAOYSA-N
MW207.09 g/mol
LogP3.79
Rot. Bonds1

About CID 57413430

CID 57413430 (PubChem CID 57413430) has the molecular formula C12H21BP and a molecular weight of 207.09 g/mol.

Molecular Properties

Compound NameCID 57413430
PubChem CID57413430
Molecular FormulaC12H21BP
Molecular Weight207.09 g/mol
Exact Mass207.15
IUPAC Name—
SMILESCP(C(C)(C)C)C1(C)C=CCC=C1.[B]
InChIInChI=1S/C12H21P.B/c1-11(2,3)13(5)12(4)9-7-6-8-10-12;/h7-10H,6H2,1-5H3;
InChIKeyGQRYRRQIZXJCQT-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.09
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57413430?
The IUPAC name of CID 57413430 (CID 57413430) is not available.
What is the SMILES notation for CID 57413430?
The canonical SMILES for CID 57413430 is CP(C(C)(C)C)C1(C)C=CCC=C1.[B].
What is the InChIKey of CID 57413430?
The InChIKey is GQRYRRQIZXJCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21P.B/c1-11(2,3)13(5)12(4)9-7-6-8-10-12;/h7-10H,6H2,1-5H3;.
What are the key properties of CID 57413430?
CID 57413430 has a molecular weight of 207.09 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57413430 is sourced from PubChem (CID 57413430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).