2-(2-methylpropanoyloxy)hexyl benzoate

C17H24O4 — CID 142753437

IUPAC2-(2-methylpropanoyloxy)hexyl benzoate
SMILESCCCCC(COC(=O)c1ccccc1)OC(=O)C(C)C
InChIInChI=1S/C17H24O4/c1-4-5-11-15(21-16(18)13(2)3)12-20-17(19)14-9-7-6-8-10-14/h6-10,13,15H,4-5,11-12H2,1-3H3
InChIKeyRXZDDWPIKXYURF-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.60
Rot. Bonds8

About 2-(2-methylpropanoyloxy)hexyl benzoate

2-(2-methylpropanoyloxy)hexyl benzoate (PubChem CID 142753437) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(2-methylpropanoyloxy)hexyl benzoate.

Molecular Properties

Compound Name2-(2-methylpropanoyloxy)hexyl benzoate
PubChem CID142753437
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-(2-methylpropanoyloxy)hexyl benzoate
SMILESCCCCC(COC(=O)c1ccccc1)OC(=O)C(C)C
InChIInChI=1S/C17H24O4/c1-4-5-11-15(21-16(18)13(2)3)12-20-17(19)14-9-7-6-8-10-14/h6-10,13,15H,4-5,11-12H2,1-3H3
InChIKeyRXZDDWPIKXYURF-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-propanoyloxypentyl benzoate
CID 142753434
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
CID 165352471
2-aminodecyl benzoate
CID 141308993
benzoic acid;2-ethylhexyl benzoate
CID 90214866
5-methyldecyl benzoate
CID 100952637
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
octan-3-yl benzoate
CID 12820016
4-methylheptyl benzoate
CID 163114376
decan-4-yl benzoate
CID 13141769
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyloxy)hexyl benzoate?
The IUPAC name of 2-(2-methylpropanoyloxy)hexyl benzoate (CID 142753437) is 2-(2-methylpropanoyloxy)hexyl benzoate.
What is the SMILES notation for 2-(2-methylpropanoyloxy)hexyl benzoate?
The canonical SMILES for 2-(2-methylpropanoyloxy)hexyl benzoate is CCCCC(COC(=O)c1ccccc1)OC(=O)C(C)C.
What is the InChIKey of 2-(2-methylpropanoyloxy)hexyl benzoate?
The InChIKey is RXZDDWPIKXYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-5-11-15(21-16(18)13(2)3)12-20-17(19)14-9-7-6-8-10-14/h6-10,13,15H,4-5,11-12H2,1-3H3.
What are the key properties of 2-(2-methylpropanoyloxy)hexyl benzoate?
2-(2-methylpropanoyloxy)hexyl benzoate has a molecular weight of 292.38 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyloxy)hexyl benzoate is sourced from PubChem (CID 142753437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).