(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate

C27H34O10 — CID 90032322

IUPAC(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
SMILESCCC(=O)Oc1cccc(OC)c1OC(=O)CC.CCOc1cccc(OC(=O)CC)c1OC(=O)CC
InChIInChI=1S/C14H18O5.C13H16O5/c1-4-12(15)18-11-9-7-8-10(17-6-3)14(11)19-13(16)5-2;1-4-11(14)17-10-8-6-7-9(16-3)13(10)18-12(15)5-2/h7-9H,4-6H2,1-3H3;6-8H,4-5H2,1-3H3
InChIKeyBTSQURSQBGJQAM-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.04
Rot. Bonds11

About (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate

(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate (PubChem CID 90032322) has the molecular formula C27H34O10 and a molecular weight of 518.56 g/mol. Its IUPAC name is (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate.

Molecular Properties

Compound Name(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
PubChem CID90032322
Molecular FormulaC27H34O10
Molecular Weight518.56 g/mol
Exact Mass518.22
IUPAC Name(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
SMILESCCC(=O)Oc1cccc(OC)c1OC(=O)CC.CCOc1cccc(OC(=O)CC)c1OC(=O)CC
InChIInChI=1S/C14H18O5.C13H16O5/c1-4-12(15)18-11-9-7-8-10(17-6-3)14(11)19-13(16)5-2;1-4-11(14)17-10-8-6-7-9(16-3)13(10)18-12(15)5-2/h7-9H,4-6H2,1-3H3;6-8H,4-5H2,1-3H3
InChIKeyBTSQURSQBGJQAM-UHFFFAOYSA-N
XLogP5.04
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate
CID 150642237
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
[2-hydroxy-6-(2-methoxyethoxy)phenyl] propanoate
CID 67735914
(2,3-diethoxyphenyl) acetate
CID 19833387
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate
CID 145114248
1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one
CID 82161484

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate?
The IUPAC name of (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate (CID 90032322) is (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate.
What is the SMILES notation for (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate?
The canonical SMILES for (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate is CCC(=O)Oc1cccc(OC)c1OC(=O)CC.CCOc1cccc(OC(=O)CC)c1OC(=O)CC.
What is the InChIKey of (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate?
The InChIKey is BTSQURSQBGJQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5.C13H16O5/c1-4-12(15)18-11-9-7-8-10(17-6-3)14(11)19-13(16)5-2;1-4-11(14)17-10-8-6-7-9(16-3)13(10)18-12(15)5-2/h7-9H,4-6H2,1-3H3;6-8H,4-5H2,1-3H3.
What are the key properties of (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate?
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate has a molecular weight of 518.56 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate is sourced from PubChem (CID 90032322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).