CID 123651139

C14H19BO7 — CID 123651139

IUPAC—
SMILES[B]C1CCC(COC(=O)CCC(=O)OC(=O)CCC(C)=O)O1
InChIInChI=1S/C14H19BO7/c1-9(16)2-5-13(18)22-14(19)7-6-12(17)20-8-10-3-4-11(15)21-10/h10-11H,2-8H2,1H3
InChIKeyWROWPPXPSBTHGT-UHFFFAOYSA-N
MW310.11 g/mol
LogP0.42
Rot. Bonds8

About CID 123651139

CID 123651139 (PubChem CID 123651139) has the molecular formula C14H19BO7 and a molecular weight of 310.11 g/mol.

Molecular Properties

Compound NameCID 123651139
PubChem CID123651139
Molecular FormulaC14H19BO7
Molecular Weight310.11 g/mol
Exact Mass310.12
IUPAC Name—
SMILES[B]C1CCC(COC(=O)CCC(=O)OC(=O)CCC(C)=O)O1
InChIInChI=1S/C14H19BO7/c1-9(16)2-5-13(18)22-14(19)7-6-12(17)20-8-10-3-4-11(15)21-10/h10-11H,2-8H2,1H3
InChIKeyWROWPPXPSBTHGT-UHFFFAOYSA-N
XLogP0.42
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate
CID 170416752
[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
CID 174319424
CID 174319424
[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate
CID 163958546
acetic acid;ethyl 4-oxopentanoate
CID 173361245
oxetan-2-ylmethyl butanoate
CID 150335397
2-oxopropyl 4-oxopentanoate
CID 56979422
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
oxiran-2-ylmethyl 3-acetyloxypropanoate
CID 21339917

Frequently Asked Questions

What is the IUPAC name of CID 123651139?
The IUPAC name of CID 123651139 (CID 123651139) is not available.
What is the SMILES notation for CID 123651139?
The canonical SMILES for CID 123651139 is [B]C1CCC(COC(=O)CCC(=O)OC(=O)CCC(C)=O)O1.
What is the InChIKey of CID 123651139?
The InChIKey is WROWPPXPSBTHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO7/c1-9(16)2-5-13(18)22-14(19)7-6-12(17)20-8-10-3-4-11(15)21-10/h10-11H,2-8H2,1H3.
What are the key properties of CID 123651139?
CID 123651139 has a molecular weight of 310.11 g/mol, XLogP of 0.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123651139 is sourced from PubChem (CID 123651139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).