CID 87647734

C15H25BO6 — CID 87647734

IUPAC—
SMILES[B]C(OC(=O)CCC)C(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C15H25BO6/c1-4-7-12(17)20-10-11(21-13(18)8-5-2)15(16)22-14(19)9-6-3/h11,15H,4-10H2,1-3H3
InChIKeyQVZMZSHBRLJWBK-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.88
Rot. Bonds11

About CID 87647734

CID 87647734 (PubChem CID 87647734) has the molecular formula C15H25BO6 and a molecular weight of 312.17 g/mol.

Molecular Properties

Compound NameCID 87647734
PubChem CID87647734
Molecular FormulaC15H25BO6
Molecular Weight312.17 g/mol
Exact Mass312.17
IUPAC Name—
SMILES[B]C(OC(=O)CCC)C(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C15H25BO6/c1-4-7-12(17)20-10-11(21-13(18)8-5-2)15(16)22-14(19)9-6-3/h11,15H,4-10H2,1-3H3
InChIKeyQVZMZSHBRLJWBK-UHFFFAOYSA-N
XLogP1.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 87647734 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate
CID 19426517
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
CID 174077427
CID 174077427
[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
CID 54334095
2-aminopropyl butanoate
CID 87536199
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
2-[2-(2-butanoyloxypropoxy)propoxy]propyl butanoate
CID 139914306
2-(2-butanoyloxypropoxy)propyl butanoate
CID 91036276
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462

Frequently Asked Questions

What is the IUPAC name of CID 87647734?
The IUPAC name of CID 87647734 (CID 87647734) is not available.
What is the SMILES notation for CID 87647734?
The canonical SMILES for CID 87647734 is [B]C(OC(=O)CCC)C(COC(=O)CCC)OC(=O)CCC.
What is the InChIKey of CID 87647734?
The InChIKey is QVZMZSHBRLJWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BO6/c1-4-7-12(17)20-10-11(21-13(18)8-5-2)15(16)22-14(19)9-6-3/h11,15H,4-10H2,1-3H3.
What are the key properties of CID 87647734?
CID 87647734 has a molecular weight of 312.17 g/mol, XLogP of 1.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87647734 is sourced from PubChem (CID 87647734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).