CID 91351706

C19H36B — CID 91351706

IUPAC—
SMILESC=CC1([B]C(C)C(C)C)CCCCCCCCCCC1
InChIInChI=1S/C19H36B/c1-5-19(20-18(4)17(2)3)15-13-11-9-7-6-8-10-12-14-16-19/h5,17-18H,1,6-16H2,2-4H3
InChIKeyQRRCWDFUUPUFGG-UHFFFAOYSA-N
MW275.31 g/mol
LogP6.80
Rot. Bonds4

About CID 91351706

CID 91351706 (PubChem CID 91351706) has the molecular formula C19H36B and a molecular weight of 275.31 g/mol.

Molecular Properties

Compound NameCID 91351706
PubChem CID91351706
Molecular FormulaC19H36B
Molecular Weight275.31 g/mol
Exact Mass275.29
IUPAC Name—
SMILESC=CC1([B]C(C)C(C)C)CCCCCCCCCCC1
InChIInChI=1S/C19H36B/c1-5-19(20-18(4)17(2)3)15-13-11-9-7-6-8-10-12-14-16-19/h5,17-18H,1,6-16H2,2-4H3
InChIKeyQRRCWDFUUPUFGG-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.31
LogP ≤ 56.80
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 91351706?
The IUPAC name of CID 91351706 (CID 91351706) is not available.
What is the SMILES notation for CID 91351706?
The canonical SMILES for CID 91351706 is C=CC1([B]C(C)C(C)C)CCCCCCCCCCC1.
What is the InChIKey of CID 91351706?
The InChIKey is QRRCWDFUUPUFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36B/c1-5-19(20-18(4)17(2)3)15-13-11-9-7-6-8-10-12-14-16-19/h5,17-18H,1,6-16H2,2-4H3.
What are the key properties of CID 91351706?
CID 91351706 has a molecular weight of 275.31 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91351706 is sourced from PubChem (CID 91351706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).