[(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate

C17H24O4 — CID 18444108

IUPAC[(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate
SMILESCCCCC(=O)[C@H](C)C(=O)O[C@@H](C)COc1ccccc1
InChIInChI=1S/C17H24O4/c1-4-5-11-16(18)14(3)17(19)21-13(2)12-20-15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyNLOSJJZVLFVLSU-KBPBESRZSA-N
MW292.38 g/mol
LogP3.39
Rot. Bonds9

About [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate

[(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate (PubChem CID 18444108) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate.

Molecular Properties

Compound Name[(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate
PubChem CID18444108
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate
SMILESCCCCC(=O)[C@H](C)C(=O)O[C@@H](C)COc1ccccc1
InChIInChI=1S/C17H24O4/c1-4-5-11-16(18)14(3)17(19)21-13(2)12-20-15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyNLOSJJZVLFVLSU-KBPBESRZSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-phenoxypropan-2-yl 2-propoxypropanoate
CID 173394224
1-phenoxypropan-2-yl benzoate
CID 59854364
1-phenoxypropan-2-yl N-[2-(methylamino)ethyl]carbamate
CID 118910868
1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
CID 19823077
propan-2-yl 2-amino-3-phenoxypropanoate
CID 123209648
4-(2-butoxypropoxy)benzoic acid
CID 150329257
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate
CID 503655
1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
2-phenoxypropyl octanoate
CID 73080448
(1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate
CID 3048741

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate?
The IUPAC name of [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate (CID 18444108) is [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate.
What is the SMILES notation for [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate?
The canonical SMILES for [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate is CCCCC(=O)[C@H](C)C(=O)O[C@@H](C)COc1ccccc1.
What is the InChIKey of [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate?
The InChIKey is NLOSJJZVLFVLSU-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-5-11-16(18)14(3)17(19)21-13(2)12-20-15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate?
[(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate has a molecular weight of 292.38 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate is sourced from PubChem (CID 18444108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).