1,3-dioxopropan-2-yl 2-phenoxydecanoate

C19H26O5 — CID 141224781

IUPAC1,3-dioxopropan-2-yl 2-phenoxydecanoate
SMILESCCCCCCCCC(Oc1ccccc1)C(=O)OC(C=O)C=O
InChIInChI=1S/C19H26O5/c1-2-3-4-5-6-10-13-18(19(22)24-17(14-20)15-21)23-16-11-8-7-9-12-16/h7-9,11-12,14-15,17-18H,2-6,10,13H2,1H3
InChIKeyOUICXBLKQZBTHH-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.49
Rot. Bonds13

About 1,3-dioxopropan-2-yl 2-phenoxydecanoate

1,3-dioxopropan-2-yl 2-phenoxydecanoate (PubChem CID 141224781) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 1,3-dioxopropan-2-yl 2-phenoxydecanoate.

Molecular Properties

Compound Name1,3-dioxopropan-2-yl 2-phenoxydecanoate
PubChem CID141224781
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name1,3-dioxopropan-2-yl 2-phenoxydecanoate
SMILESCCCCCCCCC(Oc1ccccc1)C(=O)OC(C=O)C=O
InChIInChI=1S/C19H26O5/c1-2-3-4-5-6-10-13-18(19(22)24-17(14-20)15-21)23-16-11-8-7-9-12-16/h7-9,11-12,14-15,17-18H,2-6,10,13H2,1H3
InChIKeyOUICXBLKQZBTHH-UHFFFAOYSA-N
XLogP3.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenoxydecanoate
CID 101000092
2-phenoxyhexadecanethioic S-acid
CID 142789333
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
2-phenoxyundecanal
CID 57130450
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-(3-formylphenoxy)octanamide
CID 123140389
1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate
CID 67561977
2-phenoxypentaneperoxoic acid
CID 18459699
1-phenoxyhexadecan-1-ol
CID 140512988
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxopropan-2-yl 2-phenoxydecanoate?
The IUPAC name of 1,3-dioxopropan-2-yl 2-phenoxydecanoate (CID 141224781) is 1,3-dioxopropan-2-yl 2-phenoxydecanoate.
What is the SMILES notation for 1,3-dioxopropan-2-yl 2-phenoxydecanoate?
The canonical SMILES for 1,3-dioxopropan-2-yl 2-phenoxydecanoate is CCCCCCCCC(Oc1ccccc1)C(=O)OC(C=O)C=O.
What is the InChIKey of 1,3-dioxopropan-2-yl 2-phenoxydecanoate?
The InChIKey is OUICXBLKQZBTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-2-3-4-5-6-10-13-18(19(22)24-17(14-20)15-21)23-16-11-8-7-9-12-16/h7-9,11-12,14-15,17-18H,2-6,10,13H2,1H3.
What are the key properties of 1,3-dioxopropan-2-yl 2-phenoxydecanoate?
1,3-dioxopropan-2-yl 2-phenoxydecanoate has a molecular weight of 334.41 g/mol, XLogP of 3.49, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxopropan-2-yl 2-phenoxydecanoate is sourced from PubChem (CID 141224781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).