1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C22H32O5 — CID 58798051

IUPAC1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OC(CC=O)CC=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32O5/c1-21(2,3)17-13-15(14-18(20(17)26)22(4,5)6)7-8-19(25)27-16(9-11-23)10-12-24/h11-14,16,26H,7-10H2,1-6H3
InChIKeyMASLAMYXGJOEGV-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.01
Rot. Bonds8

About 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 58798051) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID58798051
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OC(CC=O)CC=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32O5/c1-21(2,3)17-13-15(14-18(20(17)26)22(4,5)6)7-8-19(25)27-16(9-11-23)10-12-24/h11-14,16,26H,7-10H2,1-6H3
InChIKeyMASLAMYXGJOEGV-UHFFFAOYSA-N
XLogP4.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129150098
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101320184
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid
CID 54311988
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 167536118
[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87968757
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 174350631
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate
CID 22408787

Frequently Asked Questions

What is the IUPAC name of 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 58798051) is 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OC(CC=O)CC=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is MASLAMYXGJOEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-21(2,3)17-13-15(14-18(20(17)26)22(4,5)6)7-8-19(25)27-16(9-11-23)10-12-24/h11-14,16,26H,7-10H2,1-6H3.
What are the key properties of 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 376.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 58798051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).