CID 164591569

C21H31BO3 — CID 164591569

IUPAC—
SMILESC=CC.[B]c1c(O)c([C@@H]2C=C(C)CCC2)c(O)c(O)c1CCCCC
InChIInChI=1S/C18H25BO3.C3H6/c1-3-4-5-9-13-15(19)17(21)14(18(22)16(13)20)12-8-6-7-11(2)10-12;1-3-2/h10,12,20-22H,3-9H2,1-2H3;3H,1H2,2H3/t12-;/m0./s1
InChIKeyBXGWBYVBAOZBJK-YDALLXLXSA-N
MW342.29 g/mol
LogP4.74
Rot. Bonds5

About CID 164591569

CID 164591569 (PubChem CID 164591569) has the molecular formula C21H31BO3 and a molecular weight of 342.29 g/mol.

Molecular Properties

Compound NameCID 164591569
PubChem CID164591569
Molecular FormulaC21H31BO3
Molecular Weight342.29 g/mol
Exact Mass342.24
IUPAC Name—
SMILESC=CC.[B]c1c(O)c([C@@H]2C=C(C)CCC2)c(O)c(O)c1CCCCC
InChIInChI=1S/C18H25BO3.C3H6/c1-3-4-5-9-13-15(19)17(21)14(18(22)16(13)20)12-8-6-7-11(2)10-12;1-3-2/h10,12,20-22H,3-9H2,1-2H3;3H,1H2,2H3/t12-;/m0./s1
InChIKeyBXGWBYVBAOZBJK-YDALLXLXSA-N
XLogP4.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164591569?
The IUPAC name of CID 164591569 (CID 164591569) is not available.
What is the SMILES notation for CID 164591569?
The canonical SMILES for CID 164591569 is C=CC.[B]c1c(O)c([C@@H]2C=C(C)CCC2)c(O)c(O)c1CCCCC.
What is the InChIKey of CID 164591569?
The InChIKey is BXGWBYVBAOZBJK-YDALLXLXSA-N. The full InChI is InChI=1S/C18H25BO3.C3H6/c1-3-4-5-9-13-15(19)17(21)14(18(22)16(13)20)12-8-6-7-11(2)10-12;1-3-2/h10,12,20-22H,3-9H2,1-2H3;3H,1H2,2H3/t12-;/m0./s1.
What are the key properties of CID 164591569?
CID 164591569 has a molecular weight of 342.29 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164591569 is sourced from PubChem (CID 164591569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).