2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid

C18H30O9 — CID 54366588

IUPAC2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC)C(=O)OCO)C(=O)OCC(=O)O
InChIInChI=1S/C18H30O9/c1-7-17(4,14(23)26-8-12(20)21)10-18(5,15(24)27-11-19)9-16(2,3)13(22)25-6/h19H,7-11H2,1-6H3,(H,20,21)
InChIKeyUQFGDELTVWYNQF-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.51
Rot. Bonds11

About 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid

2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid (PubChem CID 54366588) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid
PubChem CID54366588
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC)C(=O)OCO)C(=O)OCC(=O)O
InChIInChI=1S/C18H30O9/c1-7-17(4,14(23)26-8-12(20)21)10-18(5,15(24)27-11-19)9-16(2,3)13(22)25-6/h19H,7-11H2,1-6H3,(H,20,21)
InChIKeyUQFGDELTVWYNQF-UHFFFAOYSA-N
XLogP1.51
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid with MolForge

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Related Compounds

trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 20643559
methane;1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 159055104
5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59881137
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid?
The IUPAC name of 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid (CID 54366588) is 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid.
What is the SMILES notation for 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid?
The canonical SMILES for 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)OC)C(=O)OCO)C(=O)OCC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid?
The InChIKey is UQFGDELTVWYNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O9/c1-7-17(4,14(23)26-8-12(20)21)10-18(5,15(24)27-11-19)9-16(2,3)13(22)25-6/h19H,7-11H2,1-6H3,(H,20,21).
What are the key properties of 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid?
2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid has a molecular weight of 390.43 g/mol, XLogP of 1.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid is sourced from PubChem (CID 54366588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).