(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate

C23H30O3 — CID 154979450

IUPAC(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
SMILESCCC(CC(C)(C)CC)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H30O3/c1-5-19(16-23(3,4)6-2)22(24)25-17-18-11-10-14-21(15-18)26-20-12-8-7-9-13-20/h7-15,19H,5-6,16-17H2,1-4H3
InChIKeyYXKCYNGOVRGDGF-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.37
Rot. Bonds9

About (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate

(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate (PubChem CID 154979450) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
PubChem CID154979450
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
SMILESCCC(CC(C)(C)CC)C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H30O3/c1-5-19(16-23(3,4)6-2)22(24)25-17-18-11-10-14-21(15-18)26-20-12-8-7-9-13-20/h7-15,19H,5-6,16-17H2,1-4H3
InChIKeyYXKCYNGOVRGDGF-UHFFFAOYSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate?
The IUPAC name of (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate (CID 154979450) is (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate is CCC(CC(C)(C)CC)C(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate?
The InChIKey is YXKCYNGOVRGDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-5-19(16-23(3,4)6-2)22(24)25-17-18-11-10-14-21(15-18)26-20-12-8-7-9-13-20/h7-15,19H,5-6,16-17H2,1-4H3.
What are the key properties of (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate?
(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate has a molecular weight of 354.49 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate is sourced from PubChem (CID 154979450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).