5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate

C19H28O4 — CID 141300967

IUPAC5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate
SMILESCCCC(OC(=O)C(C)C(C)=O)C(CCC)Oc1ccccc1
InChIInChI=1S/C19H28O4/c1-5-10-17(22-16-12-8-7-9-13-16)18(11-6-2)23-19(21)14(3)15(4)20/h7-9,12-14,17-18H,5-6,10-11H2,1-4H3
InChIKeyHGUQAJANMVYLAZ-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.17
Rot. Bonds10

About 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate

5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate (PubChem CID 141300967) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate
PubChem CID141300967
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate
SMILESCCCC(OC(=O)C(C)C(C)=O)C(CCC)Oc1ccccc1
InChIInChI=1S/C19H28O4/c1-5-10-17(22-16-12-8-7-9-13-16)18(11-6-2)23-19(21)14(3)15(4)20/h7-9,12-14,17-18H,5-6,10-11H2,1-4H3
InChIKeyHGUQAJANMVYLAZ-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.17
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

[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
CID 121462537
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
2-phenoxypentaneperoxoic acid
CID 18459699
1-phenoxybutyl propanoate
CID 139884705
sodium 2-phenoxypentanoate
CID 59946136
[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate
CID 121462710
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
ethyl 1-phenoxyethyl carbonate
CID 173360681
3-methylhexan-2-yloxybenzene
CID 150585965
3-methyl-2-phenoxypentanamide
CID 173059765
phenyl 2-hydroxypentanoate
CID 141237122

Frequently Asked Questions

What is the IUPAC name of 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate?
The IUPAC name of 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate (CID 141300967) is 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate.
What is the SMILES notation for 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate?
The canonical SMILES for 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate is CCCC(OC(=O)C(C)C(C)=O)C(CCC)Oc1ccccc1.
What is the InChIKey of 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate?
The InChIKey is HGUQAJANMVYLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-10-17(22-16-12-8-7-9-13-16)18(11-6-2)23-19(21)14(3)15(4)20/h7-9,12-14,17-18H,5-6,10-11H2,1-4H3.
What are the key properties of 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate?
5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate has a molecular weight of 320.43 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate is sourced from PubChem (CID 141300967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).