1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate

C18H28O3 — CID 59236946

IUPAC1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OC(C)COc1ccccc1)CC(C)(C)C
InChIInChI=1S/C18H28O3/c1-14(12-18(3,4)5)11-17(19)21-15(2)13-20-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3
InChIKeyFUPMWJLLJBPXAV-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.46
Rot. Bonds7

About 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate

1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate (PubChem CID 59236946) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate
PubChem CID59236946
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OC(C)COc1ccccc1)CC(C)(C)C
InChIInChI=1S/C18H28O3/c1-14(12-18(3,4)5)11-17(19)21-15(2)13-20-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3
InChIKeyFUPMWJLLJBPXAV-UHFFFAOYSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate
CID 73426539
1-phenoxypropan-2-yl benzoate
CID 59854364
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
propan-2-yl 2-amino-3-phenoxypropanoate
CID 123209648
1-phenoxypropan-2-yl 2-propoxypropanoate
CID 173394224
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
1-phenoxypropan-2-yl N-[2-(methylamino)ethyl]carbamate
CID 118910868
1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024
1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
CID 19823075
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114
O-(3,3,5-trimethyl-6-phenoxyhexan-2-yl)hydroxylamine
CID 59956887

Frequently Asked Questions

What is the IUPAC name of 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate?
The IUPAC name of 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate (CID 59236946) is 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate?
The canonical SMILES for 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate is CC(CC(=O)OC(C)COc1ccccc1)CC(C)(C)C.
What is the InChIKey of 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate?
The InChIKey is FUPMWJLLJBPXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-14(12-18(3,4)5)11-17(19)21-15(2)13-20-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3.
What are the key properties of 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate?
1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate has a molecular weight of 292.42 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxypropan-2-yl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 59236946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).