CID 158960294

C10H15BO5 — CID 158960294

IUPAC—
SMILES[2H]C[C@H]1O[C@@H]([B])C(C)[C@H]1OC(=O)CCC(=O)O
InChIInChI=1S/C10H15BO5/c1-5-9(6(2)15-10(5)11)16-8(14)4-3-7(12)13/h5-6,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,6-,9-,10-/m1/s1/i2D
InChIKeyPTFTZFSWNCHBNU-PNWAGBASSA-N
MW227.04 g/mol
LogP0.31
Rot. Bonds5

About CID 158960294

CID 158960294 (PubChem CID 158960294) has the molecular formula C10H15BO5 and a molecular weight of 227.04 g/mol.

Molecular Properties

Compound NameCID 158960294
PubChem CID158960294
Molecular FormulaC10H15BO5
Molecular Weight227.04 g/mol
Exact Mass227.11
IUPAC Name—
SMILES[2H]C[C@H]1O[C@@H]([B])C(C)[C@H]1OC(=O)CCC(=O)O
InChIInChI=1S/C10H15BO5/c1-5-9(6(2)15-10(5)11)16-8(14)4-3-7(12)13/h5-6,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,6-,9-,10-/m1/s1/i2D
InChIKeyPTFTZFSWNCHBNU-PNWAGBASSA-N
XLogP0.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.04
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid
CID 91603165
4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane
CID 158561506
4-(dioxetan-3-yloxy)-4-oxobutanoic acid
CID 23030726
4-[[(3R,3aR,6S,6aR)-6-[4-[[(3S,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 122693380
4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid
CID 135170741
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
butanedioic acid;2-methyloxirane
CID 87390185
4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
CID 135215318
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
CID 69087163
4-(4-aminocyclohexyl)oxy-4-oxobutanoic acid
CID 70322614
butanedioic acid;cyclobutane
CID 157277656

Frequently Asked Questions

What is the IUPAC name of CID 158960294?
The IUPAC name of CID 158960294 (CID 158960294) is not available.
What is the SMILES notation for CID 158960294?
The canonical SMILES for CID 158960294 is [2H]C[C@H]1O[C@@H]([B])C(C)[C@H]1OC(=O)CCC(=O)O.
What is the InChIKey of CID 158960294?
The InChIKey is PTFTZFSWNCHBNU-PNWAGBASSA-N. The full InChI is InChI=1S/C10H15BO5/c1-5-9(6(2)15-10(5)11)16-8(14)4-3-7(12)13/h5-6,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,6-,9-,10-/m1/s1/i2D.
What are the key properties of CID 158960294?
CID 158960294 has a molecular weight of 227.04 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158960294 is sourced from PubChem (CID 158960294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).