CID 159220966

C14H26BO4 — CID 159220966

IUPAC—
SMILESCC[C@@H]1OC(=O)C[C@@H]1C.CC[C@@H]1OC(O)C[C@@H]1C.[B]
InChIInChI=1S/C7H14O2.C7H12O2.B/c2*1-3-6-5(2)4-7(8)9-6;/h5-8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;/t5-,6-,7?;5-,6-;/m00./s1
InChIKeyIBEWDNAROXBDJV-PXLSOTLWSA-N
MW269.17 g/mol
LogP2.11
Rot. Bonds2

About CID 159220966

CID 159220966 (PubChem CID 159220966) has the molecular formula C14H26BO4 and a molecular weight of 269.17 g/mol.

Molecular Properties

Compound NameCID 159220966
PubChem CID159220966
Molecular FormulaC14H26BO4
Molecular Weight269.17 g/mol
Exact Mass269.19
IUPAC Name—
SMILESCC[C@@H]1OC(=O)C[C@@H]1C.CC[C@@H]1OC(O)C[C@@H]1C.[B]
InChIInChI=1S/C7H14O2.C7H12O2.B/c2*1-3-6-5(2)4-7(8)9-6;/h5-8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;/t5-,6-,7?;5-,6-;/m00./s1
InChIKeyIBEWDNAROXBDJV-PXLSOTLWSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 52.11
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

(4S,5S)-5-ethyl-4-methyloxolan-2-ol
CID 59992917
(4R,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
CID 13367846
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(4S,5S)-5-(2-hydroxyethyl)-4-methyloxolan-2-one
CID 131131118
5-hexyl-4-methyloxolan-2-ol
CID 14120381
(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-ol
CID 121216137
5-hydroxy-4-methyl-6-(2-methylpropyl)oxan-2-one
CID 13412077
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681
16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 162889918
6-ethyl-4-hydroxyoxan-2-one
CID 20679563
(4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one
CID 162920235
(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 101385436

Frequently Asked Questions

What is the IUPAC name of CID 159220966?
The IUPAC name of CID 159220966 (CID 159220966) is not available.
What is the SMILES notation for CID 159220966?
The canonical SMILES for CID 159220966 is CC[C@@H]1OC(=O)C[C@@H]1C.CC[C@@H]1OC(O)C[C@@H]1C.[B].
What is the InChIKey of CID 159220966?
The InChIKey is IBEWDNAROXBDJV-PXLSOTLWSA-N. The full InChI is InChI=1S/C7H14O2.C7H12O2.B/c2*1-3-6-5(2)4-7(8)9-6;/h5-8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;/t5-,6-,7?;5-,6-;/m00./s1.
What are the key properties of CID 159220966?
CID 159220966 has a molecular weight of 269.17 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159220966 is sourced from PubChem (CID 159220966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).