(2-pentanoyloxyphenyl) hexanoate

C17H24O4 — CID 90024108

IUPAC(2-pentanoyloxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccccc1OC(=O)CCCC
InChIInChI=1S/C17H24O4/c1-3-5-7-13-17(19)21-15-11-9-8-10-14(15)20-16(18)12-6-4-2/h8-11H,3-7,12-13H2,1-2H3
InChIKeyWIRUPXQJCWKBEJ-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.27
Rot. Bonds9

About (2-pentanoyloxyphenyl) hexanoate

(2-pentanoyloxyphenyl) hexanoate (PubChem CID 90024108) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (2-pentanoyloxyphenyl) hexanoate.

Molecular Properties

Compound Name(2-pentanoyloxyphenyl) hexanoate
PubChem CID90024108
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(2-pentanoyloxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccccc1OC(=O)CCCC
InChIInChI=1S/C17H24O4/c1-3-5-7-13-17(19)21-15-11-9-8-10-14(15)20-16(18)12-6-4-2/h8-11H,3-7,12-13H2,1-2H3
InChIKeyWIRUPXQJCWKBEJ-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.27
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

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-propan-2-yloxyphenyl) octanoate
CID 573469
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
[2-(3-ethylpentanoyloxy)phenyl] octanoate
CID 90024392
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650

Frequently Asked Questions

What is the IUPAC name of (2-pentanoyloxyphenyl) hexanoate?
The IUPAC name of (2-pentanoyloxyphenyl) hexanoate (CID 90024108) is (2-pentanoyloxyphenyl) hexanoate.
What is the SMILES notation for (2-pentanoyloxyphenyl) hexanoate?
The canonical SMILES for (2-pentanoyloxyphenyl) hexanoate is CCCCCC(=O)Oc1ccccc1OC(=O)CCCC.
What is the InChIKey of (2-pentanoyloxyphenyl) hexanoate?
The InChIKey is WIRUPXQJCWKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-5-7-13-17(19)21-15-11-9-8-10-14(15)20-16(18)12-6-4-2/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of (2-pentanoyloxyphenyl) hexanoate?
(2-pentanoyloxyphenyl) hexanoate has a molecular weight of 292.37 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentanoyloxyphenyl) hexanoate is sourced from PubChem (CID 90024108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).