(2-propanoyloxyphenyl) 2-methylhexanoate

C16H22O4 — CID 90025005

IUPAC(2-propanoyloxyphenyl) 2-methylhexanoate
SMILESCCCCC(C)C(=O)Oc1ccccc1OC(=O)CC
InChIInChI=1S/C16H22O4/c1-4-6-9-12(3)16(18)20-14-11-8-7-10-13(14)19-15(17)5-2/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyRBNJXKIDRIDGJX-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.73
Rot. Bonds7

About (2-propanoyloxyphenyl) 2-methylhexanoate

(2-propanoyloxyphenyl) 2-methylhexanoate (PubChem CID 90025005) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2-propanoyloxyphenyl) 2-methylhexanoate.

Molecular Properties

Compound Name(2-propanoyloxyphenyl) 2-methylhexanoate
PubChem CID90025005
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(2-propanoyloxyphenyl) 2-methylhexanoate
SMILESCCCCC(C)C(=O)Oc1ccccc1OC(=O)CC
InChIInChI=1S/C16H22O4/c1-4-6-9-12(3)16(18)20-14-11-8-7-10-13(14)19-15(17)5-2/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyRBNJXKIDRIDGJX-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.73
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-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
2-(2-methyloctanoyloxy)benzenesulfonic acid
CID 22639146
(2-methylphenyl) 2-methylpentanoate
CID 68905872
propanoyl 2-methylhexanoate
CID 123237925
(2-fluorophenyl) 2-methylpentanoate
CID 78777060
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
(2-hexylphenyl) propanoate
CID 173224312

Frequently Asked Questions

What is the IUPAC name of (2-propanoyloxyphenyl) 2-methylhexanoate?
The IUPAC name of (2-propanoyloxyphenyl) 2-methylhexanoate (CID 90025005) is (2-propanoyloxyphenyl) 2-methylhexanoate.
What is the SMILES notation for (2-propanoyloxyphenyl) 2-methylhexanoate?
The canonical SMILES for (2-propanoyloxyphenyl) 2-methylhexanoate is CCCCC(C)C(=O)Oc1ccccc1OC(=O)CC.
What is the InChIKey of (2-propanoyloxyphenyl) 2-methylhexanoate?
The InChIKey is RBNJXKIDRIDGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-6-9-12(3)16(18)20-14-11-8-7-10-13(14)19-15(17)5-2/h7-8,10-12H,4-6,9H2,1-3H3.
What are the key properties of (2-propanoyloxyphenyl) 2-methylhexanoate?
(2-propanoyloxyphenyl) 2-methylhexanoate has a molecular weight of 278.35 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propanoyloxyphenyl) 2-methylhexanoate is sourced from PubChem (CID 90025005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).