CID 174045971

C18H31BNO — CID 174045971

IUPAC—
SMILESCC(C)N1C2CCCC3(C)[B]C(CC2CCC12COC2)C3
InChIInChI=1S/C18H31BNO/c1-13(2)20-16-5-4-7-17(3)10-15(19-17)9-14(16)6-8-18(20)11-21-12-18/h13-16H,4-12H2,1-3H3
InChIKeyYOQQDXHTEXJDER-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.89
Rot. Bonds1

About CID 174045971

CID 174045971 (PubChem CID 174045971) has the molecular formula C18H31BNO and a molecular weight of 288.26 g/mol.

Molecular Properties

Compound NameCID 174045971
PubChem CID174045971
Molecular FormulaC18H31BNO
Molecular Weight288.26 g/mol
Exact Mass288.25
IUPAC Name—
SMILESCC(C)N1C2CCCC3(C)[B]C(CC2CCC12COC2)C3
InChIInChI=1S/C18H31BNO/c1-13(2)20-16-5-4-7-17(3)10-15(19-17)9-14(16)6-8-18(20)11-21-12-18/h13-16H,4-12H2,1-3H3
InChIKeyYOQQDXHTEXJDER-UHFFFAOYSA-N
XLogP3.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174045971?
The IUPAC name of CID 174045971 (CID 174045971) is not available.
What is the SMILES notation for CID 174045971?
The canonical SMILES for CID 174045971 is CC(C)N1C2CCCC3(C)[B]C(CC2CCC12COC2)C3.
What is the InChIKey of CID 174045971?
The InChIKey is YOQQDXHTEXJDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BNO/c1-13(2)20-16-5-4-7-17(3)10-15(19-17)9-14(16)6-8-18(20)11-21-12-18/h13-16H,4-12H2,1-3H3.
What are the key properties of CID 174045971?
CID 174045971 has a molecular weight of 288.26 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045971 is sourced from PubChem (CID 174045971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).