1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate

C29H50O10 — CID 88886787

IUPAC1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)OCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(C)=O)C(=O)OCCOC
InChIInChI=1S/C29H50O10/c1-12-26(5,6)24(33)39-20(3)22(31)36-16-17-37-23(32)27(7,8)18-29(10,25(34)38-15-14-35-11)19-28(9,13-2)21(4)30/h20H,12-19H2,1-11H3
InChIKeyWZULAVCIOQYCPC-UHFFFAOYSA-N
MW558.71 g/mol
LogP4.45
Rot. Bonds18

About 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate

1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate (PubChem CID 88886787) has the molecular formula C29H50O10 and a molecular weight of 558.71 g/mol. Its IUPAC name is 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate
PubChem CID88886787
Molecular FormulaC29H50O10
Molecular Weight558.71 g/mol
Exact Mass558.34
IUPAC Name1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)OCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(C)=O)C(=O)OCCOC
InChIInChI=1S/C29H50O10/c1-12-26(5,6)24(33)39-20(3)22(31)36-16-17-37-23(32)27(7,8)18-29(10,25(34)38-15-14-35-11)19-28(9,13-2)21(4)30/h20H,12-19H2,1-11H3
InChIKeyWZULAVCIOQYCPC-UHFFFAOYSA-N
XLogP4.45
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate with MolForge

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Related Compounds

[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
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
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997
7-(2-acetyloxyethoxy)-4-ethoxycarbonyl-2-ethyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid
CID 118602079
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
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
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876
1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276113
icosakis(1,1,1-trifluoropropan-2-yl) 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 159872205

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate (CID 88886787) is 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate is CCC(C)(C)C(=O)OC(C)C(=O)OCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(C)=O)C(=O)OCCOC.
What is the InChIKey of 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate?
The InChIKey is WZULAVCIOQYCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O10/c1-12-26(5,6)24(33)39-20(3)22(31)36-16-17-37-23(32)27(7,8)18-29(10,25(34)38-15-14-35-11)19-28(9,13-2)21(4)30/h20H,12-19H2,1-11H3.
What are the key properties of 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate?
1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate has a molecular weight of 558.71 g/mol, XLogP of 4.45, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 88886787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).