ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate

C22H34O3 — CID 22183690

IUPACethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
SMILESCCOC(=O)C(CC(C)CC(C)(C)C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H34O3/c1-9-25-21(24)18(12-15(3)13-22(6,7)8)20(23)19-16(4)10-14(2)11-17(19)5/h10-11,15,18H,9,12-13H2,1-8H3
InChIKeyOJEQRMWPCFOTPH-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.44
Rot. Bonds7

About ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate

ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate (PubChem CID 22183690) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate.

Molecular Properties

Compound Nameethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
PubChem CID22183690
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Nameethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
SMILESCCOC(=O)C(CC(C)CC(C)(C)C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H34O3/c1-9-25-21(24)18(12-15(3)13-22(6,7)8)20(23)19-16(4)10-14(2)11-17(19)5/h10-11,15,18H,9,12-13H2,1-8H3
InChIKeyOJEQRMWPCFOTPH-UHFFFAOYSA-N
XLogP5.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
CID 162162036
oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate
CID 160672424
propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate
CID 22183569
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
oxo-(2,4,6-trimethylbenzoyl)-(2,2,4-trimethylundecan-6-yl)phosphanium
CID 173194779
2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium
CID 160617997
lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide
CID 58752987
3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
CID 158899311
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183774
[butan-2-yl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183485
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate?
The IUPAC name of ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate (CID 22183690) is ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate.
What is the SMILES notation for ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate?
The canonical SMILES for ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate is CCOC(=O)C(CC(C)CC(C)(C)C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate?
The InChIKey is OJEQRMWPCFOTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-9-25-21(24)18(12-15(3)13-22(6,7)8)20(23)19-16(4)10-14(2)11-17(19)5/h10-11,15,18H,9,12-13H2,1-8H3.
What are the key properties of ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate?
ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate has a molecular weight of 346.51 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate is sourced from PubChem (CID 22183690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).