CID 67212085

C20H34BO2 — CID 67212085

IUPAC—
SMILESCC(C)(C)C1CC=C(O[B]OC2=CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C20H34BO2/c1-19(2,3)15-7-11-17(12-8-15)22-21-23-18-13-9-16(10-14-18)20(4,5)6/h11,13,15-16H,7-10,12,14H2,1-6H3
InChIKeyKNTPVVZTHCLNEI-UHFFFAOYSA-N
MW317.30 g/mol
LogP6.01
Rot. Bonds4

About CID 67212085

CID 67212085 (PubChem CID 67212085) has the molecular formula C20H34BO2 and a molecular weight of 317.30 g/mol.

Molecular Properties

Compound NameCID 67212085
PubChem CID67212085
Molecular FormulaC20H34BO2
Molecular Weight317.30 g/mol
Exact Mass317.27
IUPAC Name—
SMILESCC(C)(C)C1CC=C(O[B]OC2=CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C20H34BO2/c1-19(2,3)15-7-11-17(12-8-15)22-21-23-18-13-9-16(10-14-18)20(4,5)6/h11,13,15-16H,7-10,12,14H2,1-6H3
InChIKeyKNTPVVZTHCLNEI-UHFFFAOYSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.30
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 67212085?
The IUPAC name of CID 67212085 (CID 67212085) is not available.
What is the SMILES notation for CID 67212085?
The canonical SMILES for CID 67212085 is CC(C)(C)C1CC=C(O[B]OC2=CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of CID 67212085?
The InChIKey is KNTPVVZTHCLNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BO2/c1-19(2,3)15-7-11-17(12-8-15)22-21-23-18-13-9-16(10-14-18)20(4,5)6/h11,13,15-16H,7-10,12,14H2,1-6H3.
What are the key properties of CID 67212085?
CID 67212085 has a molecular weight of 317.30 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67212085 is sourced from PubChem (CID 67212085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).