[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate

C19H28O6 — CID 150642237

IUPAC[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(OCCCCOC(C)C)c1OC(=O)CC
InChIInChI=1S/C19H28O6/c1-5-17(20)24-16-11-9-10-15(19(16)25-18(21)6-2)23-13-8-7-12-22-14(3)4/h9-11,14H,5-8,12-13H2,1-4H3
InChIKeyJADRIIBMMBKFEY-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.90
Rot. Bonds11

About [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate

[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate (PubChem CID 150642237) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate.

Molecular Properties

Compound Name[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate
PubChem CID150642237
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(OCCCCOC(C)C)c1OC(=O)CC
InChIInChI=1S/C19H28O6/c1-5-17(20)24-16-11-9-10-15(19(16)25-18(21)6-2)23-13-8-7-12-22-14(3)4/h9-11,14H,5-8,12-13H2,1-4H3
InChIKeyJADRIIBMMBKFEY-UHFFFAOYSA-N
XLogP3.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
[2-hydroxy-6-(2-methoxyethoxy)phenyl] propanoate
CID 67735914
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate
CID 57006249
[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031833
2-amino-6-ethoxy-N-(4-propan-2-yloxybutyl)benzamide
CID 106006138

Frequently Asked Questions

What is the IUPAC name of [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate?
The IUPAC name of [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate (CID 150642237) is [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate.
What is the SMILES notation for [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate?
The canonical SMILES for [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate is CCC(=O)Oc1cccc(OCCCCOC(C)C)c1OC(=O)CC.
What is the InChIKey of [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate?
The InChIKey is JADRIIBMMBKFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-5-17(20)24-16-11-9-10-15(19(16)25-18(21)6-2)23-13-8-7-12-22-14(3)4/h9-11,14H,5-8,12-13H2,1-4H3.
What are the key properties of [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate?
[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate has a molecular weight of 352.43 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate is sourced from PubChem (CID 150642237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).