(2-acetyloxyphenyl) 2-propylhexanoate

C17H24O4 — CID 90025375

IUPAC(2-acetyloxyphenyl) 2-propylhexanoate
SMILESCCCCC(CCC)C(=O)Oc1ccccc1OC(C)=O
InChIInChI=1S/C17H24O4/c1-4-6-10-14(9-5-2)17(19)21-16-12-8-7-11-15(16)20-13(3)18/h7-8,11-12,14H,4-6,9-10H2,1-3H3
InChIKeyNZGWQSDJZKJYPA-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.12
Rot. Bonds8

About (2-acetyloxyphenyl) 2-propylhexanoate

(2-acetyloxyphenyl) 2-propylhexanoate (PubChem CID 90025375) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2-acetyloxyphenyl) 2-propylhexanoate.

Molecular Properties

Compound Name(2-acetyloxyphenyl) 2-propylhexanoate
PubChem CID90025375
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(2-acetyloxyphenyl) 2-propylhexanoate
SMILESCCCCC(CCC)C(=O)Oc1ccccc1OC(C)=O
InChIInChI=1S/C17H24O4/c1-4-6-10-14(9-5-2)17(19)21-16-12-8-7-11-15(16)20-13(3)18/h7-8,11-12,14H,4-6,9-10H2,1-3H3
InChIKeyNZGWQSDJZKJYPA-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate
CID 13047622
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
phenyl 2-ethylhexanoate
CID 11106897

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxyphenyl) 2-propylhexanoate?
The IUPAC name of (2-acetyloxyphenyl) 2-propylhexanoate (CID 90025375) is (2-acetyloxyphenyl) 2-propylhexanoate.
What is the SMILES notation for (2-acetyloxyphenyl) 2-propylhexanoate?
The canonical SMILES for (2-acetyloxyphenyl) 2-propylhexanoate is CCCCC(CCC)C(=O)Oc1ccccc1OC(C)=O.
What is the InChIKey of (2-acetyloxyphenyl) 2-propylhexanoate?
The InChIKey is NZGWQSDJZKJYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-6-10-14(9-5-2)17(19)21-16-12-8-7-11-15(16)20-13(3)18/h7-8,11-12,14H,4-6,9-10H2,1-3H3.
What are the key properties of (2-acetyloxyphenyl) 2-propylhexanoate?
(2-acetyloxyphenyl) 2-propylhexanoate has a molecular weight of 292.38 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxyphenyl) 2-propylhexanoate is sourced from PubChem (CID 90025375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).