[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate

C23H33NO7 — CID 90844971

IUPAC[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate
SMILESCCCCCCC(=O)Oc1ccccc1C(=O)OCC(=O)NC1(C)COC(C)(C)OC1
InChIInChI=1S/C23H33NO7/c1-5-6-7-8-13-20(26)31-18-12-10-9-11-17(18)21(27)28-14-19(25)24-23(4)15-29-22(2,3)30-16-23/h9-12H,5-8,13-16H2,1-4H3,(H,24,25)
InChIKeyOBGIWDURYLDWDN-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.38
Rot. Bonds10

About [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate

[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate (PubChem CID 90844971) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate
PubChem CID90844971
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate
SMILESCCCCCCC(=O)Oc1ccccc1C(=O)OCC(=O)NC1(C)COC(C)(C)OC1
InChIInChI=1S/C23H33NO7/c1-5-6-7-8-13-20(26)31-18-12-10-9-11-17(18)21(27)28-14-19(25)24-23(4)15-29-22(2,3)30-16-23/h9-12H,5-8,13-16H2,1-4H3,(H,24,25)
InChIKeyOBGIWDURYLDWDN-UHFFFAOYSA-N
XLogP3.38
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate with MolForge

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Related Compounds

[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] octadecanoate
CID 86719412
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
dodecyl 2-propanoyloxybenzoate
CID 173224376
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate
CID 67586742
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate?
The IUPAC name of [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate (CID 90844971) is [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate.
What is the SMILES notation for [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate?
The canonical SMILES for [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate is CCCCCCC(=O)Oc1ccccc1C(=O)OCC(=O)NC1(C)COC(C)(C)OC1.
What is the InChIKey of [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate?
The InChIKey is OBGIWDURYLDWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO7/c1-5-6-7-8-13-20(26)31-18-12-10-9-11-17(18)21(27)28-14-19(25)24-23(4)15-29-22(2,3)30-16-23/h9-12H,5-8,13-16H2,1-4H3,(H,24,25).
What are the key properties of [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate?
[2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate has a molecular weight of 435.52 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)amino]ethyl] 2-heptanoyloxybenzoate is sourced from PubChem (CID 90844971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).