(3-octyl-2-propanoyloxyphenyl) propanoate

C20H30O4 — CID 90024469

IUPAC(3-octyl-2-propanoyloxyphenyl) propanoate
SMILESCCCCCCCCc1cccc(OC(=O)CC)c1OC(=O)CC
InChIInChI=1S/C20H30O4/c1-4-7-8-9-10-11-13-16-14-12-15-17(23-18(21)5-2)20(16)24-19(22)6-3/h12,14-15H,4-11,13H2,1-3H3
InChIKeyHVJAQWVASDJHON-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.22
Rot. Bonds11

About (3-octyl-2-propanoyloxyphenyl) propanoate

(3-octyl-2-propanoyloxyphenyl) propanoate (PubChem CID 90024469) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3-octyl-2-propanoyloxyphenyl) propanoate.

Molecular Properties

Compound Name(3-octyl-2-propanoyloxyphenyl) propanoate
PubChem CID90024469
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3-octyl-2-propanoyloxyphenyl) propanoate
SMILESCCCCCCCCc1cccc(OC(=O)CC)c1OC(=O)CC
InChIInChI=1S/C20H30O4/c1-4-7-8-9-10-11-13-16-14-12-15-17(23-18(21)5-2)20(16)24-19(22)6-3/h12,14-15H,4-11,13H2,1-3H3
InChIKeyHVJAQWVASDJHON-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(2-hexylphenyl) propanoate
CID 173224312
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458

Frequently Asked Questions

What is the IUPAC name of (3-octyl-2-propanoyloxyphenyl) propanoate?
The IUPAC name of (3-octyl-2-propanoyloxyphenyl) propanoate (CID 90024469) is (3-octyl-2-propanoyloxyphenyl) propanoate.
What is the SMILES notation for (3-octyl-2-propanoyloxyphenyl) propanoate?
The canonical SMILES for (3-octyl-2-propanoyloxyphenyl) propanoate is CCCCCCCCc1cccc(OC(=O)CC)c1OC(=O)CC.
What is the InChIKey of (3-octyl-2-propanoyloxyphenyl) propanoate?
The InChIKey is HVJAQWVASDJHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-7-8-9-10-11-13-16-14-12-15-17(23-18(21)5-2)20(16)24-19(22)6-3/h12,14-15H,4-11,13H2,1-3H3.
What are the key properties of (3-octyl-2-propanoyloxyphenyl) propanoate?
(3-octyl-2-propanoyloxyphenyl) propanoate has a molecular weight of 334.46 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octyl-2-propanoyloxyphenyl) propanoate is sourced from PubChem (CID 90024469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).