CID 140777128

C7H9BO6 — CID 140777128

IUPAC—
SMILES[B]OC(=O)OCCOC(=O)OCC=C
InChIInChI=1S/C7H9BO6/c1-2-3-11-6(9)12-4-5-13-7(10)14-8/h2H,1,3-5H2
InChIKeyIXCQQVPVMOAPED-UHFFFAOYSA-N
MW199.95 g/mol
LogP0.56
Rot. Bonds5

About CID 140777128

CID 140777128 (PubChem CID 140777128) has the molecular formula C7H9BO6 and a molecular weight of 199.95 g/mol.

Molecular Properties

Compound NameCID 140777128
PubChem CID140777128
Molecular FormulaC7H9BO6
Molecular Weight199.95 g/mol
Exact Mass200.05
IUPAC Name—
SMILES[B]OC(=O)OCCOC(=O)OCC=C
InChIInChI=1S/C7H9BO6/c1-2-3-11-6(9)12-4-5-13-7(10)14-8/h2H,1,3-5H2
InChIKeyIXCQQVPVMOAPED-UHFFFAOYSA-N
XLogP0.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.95
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-prop-2-enoxycarbonyloxyethyl prop-2-enyl carbonate
CID 22459483
bis(prop-2-enyl) carbonate;ethene
CID 87465968
3-[2-(2-prop-2-enoxycarbonyloxyethoxy)ethoxycarbonyloxy]propyl prop-2-enyl carbonate
CID 23533996
2-(2-carboxyoxyethoxy)ethyl prop-2-enyl carbonate
CID 87661731
2-[2-(2-hydroxyethoxy)ethoxy]ethyl prop-2-enyl carbonate
CID 91326710
2-prop-2-enoxycarbonyloxyethyl 2-methylprop-2-enoate
CID 88775356
bis(prop-2-enyl) carbonate;isocyanic acid
CID 88769513
bis(prop-2-enyl) carbonate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 22918048
6-bromohexyl prop-2-enyl carbonate
CID 10890766
iodo prop-2-enyl carbonate
CID 87691823
2-methylpropyl prop-2-enyl carbonate
CID 6420250
benzene-1,2-diol;bis(prop-2-enyl) carbonate
CID 23056283

Frequently Asked Questions

What is the IUPAC name of CID 140777128?
The IUPAC name of CID 140777128 (CID 140777128) is not available.
What is the SMILES notation for CID 140777128?
The canonical SMILES for CID 140777128 is [B]OC(=O)OCCOC(=O)OCC=C.
What is the InChIKey of CID 140777128?
The InChIKey is IXCQQVPVMOAPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO6/c1-2-3-11-6(9)12-4-5-13-7(10)14-8/h2H,1,3-5H2.
What are the key properties of CID 140777128?
CID 140777128 has a molecular weight of 199.95 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140777128 is sourced from PubChem (CID 140777128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).