CID 162239820

C19H32BO8 — CID 162239820

IUPAC—
SMILESC.C/C=C/CC(C(=O)OC)C(=O)OC.C/C=C\CC(C(=O)OC)C(=O)OC.[B]
InChIInChI=1S/2C9H14O4.CH4.B/c2*1-4-5-6-7(8(10)12-2)9(11)13-3;;/h2*4-5,7H,6H2,1-3H3;1H4;/b5-4+;5-4-;;
InChIKeyODTDWXFOZSZOMW-YWBNNJCGSA-N
MW399.27 g/mol
LogP2.08
Rot. Bonds8

About CID 162239820

CID 162239820 (PubChem CID 162239820) has the molecular formula C19H32BO8 and a molecular weight of 399.27 g/mol.

Molecular Properties

Compound NameCID 162239820
PubChem CID162239820
Molecular FormulaC19H32BO8
Molecular Weight399.27 g/mol
Exact Mass399.22
IUPAC Name—
SMILESC.C/C=C/CC(C(=O)OC)C(=O)OC.C/C=C\CC(C(=O)OC)C(=O)OC.[B]
InChIInChI=1S/2C9H14O4.CH4.B/c2*1-4-5-6-7(8(10)12-2)9(11)13-3;;/h2*4-5,7H,6H2,1-3H3;1H4;/b5-4+;5-4-;;
InChIKeyODTDWXFOZSZOMW-YWBNNJCGSA-N
XLogP2.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
((E)-But-2-enyl)malonic Acid Dimethyl Ester
CID 11041443
Dimethyl(3,3-dimethylallyl)malonate
CID 11820096
dimethyl 2-[(Z)-pent-2-enyl]propanedioate
CID 11367650
diethyl 2-[(2E,5E)-6,10-dimethylundeca-2,5,9-trienyl]propanedioate
CID 102307775
diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate
CID 102307783
dimethyl 2-[(E)-pent-3-en-2-yl]propanedioate
CID 11095635
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
trimethyl (E)-pent-3-ene-1,1,5-tricarboxylate
CID 20326994
Diethyl farnesylmalonate
CID 54248194
Propanedioic acid, 2-butenyl-, diethyl ester, (Z)-
CID 5466559

Frequently Asked Questions

What is the IUPAC name of CID 162239820?
The IUPAC name of CID 162239820 (CID 162239820) is not available.
What is the SMILES notation for CID 162239820?
The canonical SMILES for CID 162239820 is C.C/C=C/CC(C(=O)OC)C(=O)OC.C/C=C\CC(C(=O)OC)C(=O)OC.[B].
What is the InChIKey of CID 162239820?
The InChIKey is ODTDWXFOZSZOMW-YWBNNJCGSA-N. The full InChI is InChI=1S/2C9H14O4.CH4.B/c2*1-4-5-6-7(8(10)12-2)9(11)13-3;;/h2*4-5,7H,6H2,1-3H3;1H4;/b5-4+;5-4-;;.
What are the key properties of CID 162239820?
CID 162239820 has a molecular weight of 399.27 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162239820 is sourced from PubChem (CID 162239820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).