(3-nonoxy-2-propanoyloxyphenyl) propanoate

C21H32O5 — CID 90024592

IUPAC(3-nonoxy-2-propanoyloxyphenyl) propanoate
SMILESCCCCCCCCCOc1cccc(OC(=O)CC)c1OC(=O)CC
InChIInChI=1S/C21H32O5/c1-4-7-8-9-10-11-12-16-24-17-14-13-15-18(25-19(22)5-2)21(17)26-20(23)6-3/h13-15H,4-12,16H2,1-3H3
InChIKeyWJUITHHLBQPXSR-UHFFFAOYSA-N
MW364.48 g/mol
LogP5.45
Rot. Bonds13

About (3-nonoxy-2-propanoyloxyphenyl) propanoate

(3-nonoxy-2-propanoyloxyphenyl) propanoate (PubChem CID 90024592) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3-nonoxy-2-propanoyloxyphenyl) propanoate.

Molecular Properties

Compound Name(3-nonoxy-2-propanoyloxyphenyl) propanoate
PubChem CID90024592
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(3-nonoxy-2-propanoyloxyphenyl) propanoate
SMILESCCCCCCCCCOc1cccc(OC(=O)CC)c1OC(=O)CC
InChIInChI=1S/C21H32O5/c1-4-7-8-9-10-11-12-16-24-17-14-13-15-18(25-19(22)5-2)21(17)26-20(23)6-3/h13-15H,4-12,16H2,1-3H3
InChIKeyWJUITHHLBQPXSR-UHFFFAOYSA-N
XLogP5.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate
CID 150642237
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
[2-hydroxy-6-(2-methoxyethoxy)phenyl] propanoate
CID 67735914

Frequently Asked Questions

What is the IUPAC name of (3-nonoxy-2-propanoyloxyphenyl) propanoate?
The IUPAC name of (3-nonoxy-2-propanoyloxyphenyl) propanoate (CID 90024592) is (3-nonoxy-2-propanoyloxyphenyl) propanoate.
What is the SMILES notation for (3-nonoxy-2-propanoyloxyphenyl) propanoate?
The canonical SMILES for (3-nonoxy-2-propanoyloxyphenyl) propanoate is CCCCCCCCCOc1cccc(OC(=O)CC)c1OC(=O)CC.
What is the InChIKey of (3-nonoxy-2-propanoyloxyphenyl) propanoate?
The InChIKey is WJUITHHLBQPXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-7-8-9-10-11-12-16-24-17-14-13-15-18(25-19(22)5-2)21(17)26-20(23)6-3/h13-15H,4-12,16H2,1-3H3.
What are the key properties of (3-nonoxy-2-propanoyloxyphenyl) propanoate?
(3-nonoxy-2-propanoyloxyphenyl) propanoate has a molecular weight of 364.48 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nonoxy-2-propanoyloxyphenyl) propanoate is sourced from PubChem (CID 90024592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).