4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate

C18H30O8 — CID 159327262

IUPAC4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC(COC(=O)CCC)COC(=O)CCC
InChIInChI=1S/C18H30O8/c1-4-7-15(19)24-12-14(13-25-16(20)8-5-2)26-18(22)10-9-17(21)23-11-6-3/h14H,4-13H2,1-3H3
InChIKeyAFPLIDJQXSAYTE-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.32
Rot. Bonds14

About 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate

4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate (PubChem CID 159327262) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
PubChem CID159327262
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC(COC(=O)CCC)COC(=O)CCC
InChIInChI=1S/C18H30O8/c1-4-7-15(19)24-12-14(13-25-16(20)8-5-2)26-18(22)10-9-17(21)23-11-6-3/h14H,4-13H2,1-3H3
InChIKeyAFPLIDJQXSAYTE-UHFFFAOYSA-N
XLogP2.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate
CID 87834821
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
(2-butanoyloxy-3-phosphonooxypropyl) butanoate
CID 118370005
4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate
CID 91702561
2,3-di(butanoyloxy)propyl butanoate;octan-1-ol
CID 87449864
methane;propyl butanoate
CID 157187060
4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate
CID 134439722
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131778331
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131805386
[(2S)-2-dodecanoyloxy-3-pentadecanoyloxypropyl] docosanoate
CID 131809390

Frequently Asked Questions

What is the IUPAC name of 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate?
The IUPAC name of 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate (CID 159327262) is 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate?
The canonical SMILES for 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OC(COC(=O)CCC)COC(=O)CCC.
What is the InChIKey of 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate?
The InChIKey is AFPLIDJQXSAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-4-7-15(19)24-12-14(13-25-16(20)8-5-2)26-18(22)10-9-17(21)23-11-6-3/h14H,4-13H2,1-3H3.
What are the key properties of 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate?
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate has a molecular weight of 374.43 g/mol, XLogP of 2.32, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate is sourced from PubChem (CID 159327262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).