1-phenylmethoxypropan-2-yl 2-ethylhexanoate

C18H28O3 — CID 86278333

IUPAC1-phenylmethoxypropan-2-yl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)COCc1ccccc1
InChIInChI=1S/C18H28O3/c1-4-6-12-17(5-2)18(19)21-15(3)13-20-14-16-10-8-7-9-11-16/h7-11,15,17H,4-6,12-14H2,1-3H3
InChIKeyVLMDEQCXCOCHSL-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.35
Rot. Bonds10

About 1-phenylmethoxypropan-2-yl 2-ethylhexanoate

1-phenylmethoxypropan-2-yl 2-ethylhexanoate (PubChem CID 86278333) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-phenylmethoxypropan-2-yl 2-ethylhexanoate.

Molecular Properties

Compound Name1-phenylmethoxypropan-2-yl 2-ethylhexanoate
PubChem CID86278333
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1-phenylmethoxypropan-2-yl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)COCc1ccccc1
InChIInChI=1S/C18H28O3/c1-4-6-12-17(5-2)18(19)21-15(3)13-20-14-16-10-8-7-9-11-16/h7-11,15,17H,4-6,12-14H2,1-3H3
InChIKeyVLMDEQCXCOCHSL-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxypropan-2-yl 2-ethylhexanoate?
The IUPAC name of 1-phenylmethoxypropan-2-yl 2-ethylhexanoate (CID 86278333) is 1-phenylmethoxypropan-2-yl 2-ethylhexanoate.
What is the SMILES notation for 1-phenylmethoxypropan-2-yl 2-ethylhexanoate?
The canonical SMILES for 1-phenylmethoxypropan-2-yl 2-ethylhexanoate is CCCCC(CC)C(=O)OC(C)COCc1ccccc1.
What is the InChIKey of 1-phenylmethoxypropan-2-yl 2-ethylhexanoate?
The InChIKey is VLMDEQCXCOCHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-6-12-17(5-2)18(19)21-15(3)13-20-14-16-10-8-7-9-11-16/h7-11,15,17H,4-6,12-14H2,1-3H3.
What are the key properties of 1-phenylmethoxypropan-2-yl 2-ethylhexanoate?
1-phenylmethoxypropan-2-yl 2-ethylhexanoate has a molecular weight of 292.42 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxypropan-2-yl 2-ethylhexanoate is sourced from PubChem (CID 86278333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).