2,3-di(butanoyloxy)propyl 2-phenylbutanoate

C21H30O6 — CID 141243822

IUPAC2,3-di(butanoyloxy)propyl 2-phenylbutanoate
SMILESCCCC(=O)OCC(COC(=O)C(CC)c1ccccc1)OC(=O)CCC
InChIInChI=1S/C21H30O6/c1-4-10-19(22)25-14-17(27-20(23)11-5-2)15-26-21(24)18(6-3)16-12-8-7-9-13-16/h7-9,12-13,17-18H,4-6,10-11,14-15H2,1-3H3
InChIKeyDNIXULJPDGCHNX-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.78
Rot. Bonds12

About 2,3-di(butanoyloxy)propyl 2-phenylbutanoate

2,3-di(butanoyloxy)propyl 2-phenylbutanoate (PubChem CID 141243822) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2,3-di(butanoyloxy)propyl 2-phenylbutanoate.

Molecular Properties

Compound Name2,3-di(butanoyloxy)propyl 2-phenylbutanoate
PubChem CID141243822
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name2,3-di(butanoyloxy)propyl 2-phenylbutanoate
SMILESCCCC(=O)OCC(COC(=O)C(CC)c1ccccc1)OC(=O)CCC
InChIInChI=1S/C21H30O6/c1-4-10-19(22)25-14-17(27-20(23)11-5-2)15-26-21(24)18(6-3)16-12-8-7-9-13-16/h7-9,12-13,17-18H,4-6,10-11,14-15H2,1-3H3
InChIKeyDNIXULJPDGCHNX-UHFFFAOYSA-N
XLogP3.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;1-phenylethyl butanoate
CID 175131064
ethyl 2-phenylbutanoate;sulfane
CID 174662373
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
bis(2-ethylbutyl) 2,5-diphenylhexanedioate
CID 518262
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
2-phenylbutyl pentanoate
CID 101292556
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
amino 2-phenylbutanoate
CID 21430295
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
nonyl 2-phenylbutanoate
CID 91710335

Frequently Asked Questions

What is the IUPAC name of 2,3-di(butanoyloxy)propyl 2-phenylbutanoate?
The IUPAC name of 2,3-di(butanoyloxy)propyl 2-phenylbutanoate (CID 141243822) is 2,3-di(butanoyloxy)propyl 2-phenylbutanoate.
What is the SMILES notation for 2,3-di(butanoyloxy)propyl 2-phenylbutanoate?
The canonical SMILES for 2,3-di(butanoyloxy)propyl 2-phenylbutanoate is CCCC(=O)OCC(COC(=O)C(CC)c1ccccc1)OC(=O)CCC.
What is the InChIKey of 2,3-di(butanoyloxy)propyl 2-phenylbutanoate?
The InChIKey is DNIXULJPDGCHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-4-10-19(22)25-14-17(27-20(23)11-5-2)15-26-21(24)18(6-3)16-12-8-7-9-13-16/h7-9,12-13,17-18H,4-6,10-11,14-15H2,1-3H3.
What are the key properties of 2,3-di(butanoyloxy)propyl 2-phenylbutanoate?
2,3-di(butanoyloxy)propyl 2-phenylbutanoate has a molecular weight of 378.47 g/mol, XLogP of 3.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(butanoyloxy)propyl 2-phenylbutanoate is sourced from PubChem (CID 141243822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).