CID 158103983

C31H90B4O2 — CID 158103983

IUPAC—
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)O.CC=O.CCC.[B].[B].[B].[B]
InChIInChI=1S/C4H10.C3H8O.C3H8.C2H4O.8C2H6.3CH4.4B/c1-4(2)3;1-3(2)4;1-3-2;1-2-3;8*1-2;;;;;;;/h4H,1-3H3;3-4H,1-2H3;3H2,1-2H3;2H,1H3;8*1-2H3;3*1H4;;;;
InChIKeyRFWDQQZCQZQVLN-UHFFFAOYSA-N
MW538.31 g/mol
LogP12.27
Rot. Bonds

About CID 158103983

CID 158103983 (PubChem CID 158103983) has the molecular formula C31H90B4O2 and a molecular weight of 538.31 g/mol.

Molecular Properties

Compound NameCID 158103983
PubChem CID158103983
Molecular FormulaC31H90B4O2
Molecular Weight538.31 g/mol
Exact Mass538.73
IUPAC Name—
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)O.CC=O.CCC.[B].[B].[B].[B]
InChIInChI=1S/C4H10.C3H8O.C3H8.C2H4O.8C2H6.3CH4.4B/c1-4(2)3;1-3(2)4;1-3-2;1-2-3;8*1-2;;;;;;;/h4H,1-3H3;3-4H,1-2H3;3H2,1-2H3;2H,1H3;8*1-2H3;3*1H4;;;;
InChIKeyRFWDQQZCQZQVLN-UHFFFAOYSA-N
XLogP12.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.31
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158103983?
The IUPAC name of CID 158103983 (CID 158103983) is not available.
What is the SMILES notation for CID 158103983?
The canonical SMILES for CID 158103983 is C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)O.CC=O.CCC.[B].[B].[B].[B].
What is the InChIKey of CID 158103983?
The InChIKey is RFWDQQZCQZQVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H8O.C3H8.C2H4O.8C2H6.3CH4.4B/c1-4(2)3;1-3(2)4;1-3-2;1-2-3;8*1-2;;;;;;;/h4H,1-3H3;3-4H,1-2H3;3H2,1-2H3;2H,1H3;8*1-2H3;3*1H4;;;;.
What are the key properties of CID 158103983?
CID 158103983 has a molecular weight of 538.31 g/mol, XLogP of 12.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158103983 is sourced from PubChem (CID 158103983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).