(2-acetyloxyphenyl) 5-methylhexanoate

C15H20O4 — CID 90024493

IUPAC(2-acetyloxyphenyl) 5-methylhexanoate
SMILESCC(=O)Oc1ccccc1OC(=O)CCCC(C)C
InChIInChI=1S/C15H20O4/c1-11(2)7-6-10-15(17)19-14-9-5-4-8-13(14)18-12(3)16/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyPMPKMHGROXLWJI-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.34
Rot. Bonds6

About (2-acetyloxyphenyl) 5-methylhexanoate

(2-acetyloxyphenyl) 5-methylhexanoate (PubChem CID 90024493) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2-acetyloxyphenyl) 5-methylhexanoate.

Molecular Properties

Compound Name(2-acetyloxyphenyl) 5-methylhexanoate
PubChem CID90024493
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2-acetyloxyphenyl) 5-methylhexanoate
SMILESCC(=O)Oc1ccccc1OC(=O)CCCC(C)C
InChIInChI=1S/C15H20O4/c1-11(2)7-6-10-15(17)19-14-9-5-4-8-13(14)18-12(3)16/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyPMPKMHGROXLWJI-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.34
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-methylphenyl) 4-methylpentanoate
CID 78776879
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
[2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate
CID 152710252
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031833
1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
CID 91706907
[4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032215
1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91707252
1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91706584

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxyphenyl) 5-methylhexanoate?
The IUPAC name of (2-acetyloxyphenyl) 5-methylhexanoate (CID 90024493) is (2-acetyloxyphenyl) 5-methylhexanoate.
What is the SMILES notation for (2-acetyloxyphenyl) 5-methylhexanoate?
The canonical SMILES for (2-acetyloxyphenyl) 5-methylhexanoate is CC(=O)Oc1ccccc1OC(=O)CCCC(C)C.
What is the InChIKey of (2-acetyloxyphenyl) 5-methylhexanoate?
The InChIKey is PMPKMHGROXLWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(2)7-6-10-15(17)19-14-9-5-4-8-13(14)18-12(3)16/h4-5,8-9,11H,6-7,10H2,1-3H3.
What are the key properties of (2-acetyloxyphenyl) 5-methylhexanoate?
(2-acetyloxyphenyl) 5-methylhexanoate has a molecular weight of 264.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxyphenyl) 5-methylhexanoate is sourced from PubChem (CID 90024493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).