heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)

C133H210O70 — CID 158550023

IUPACheptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
SMILESCCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O
InChIInChI=1S/7C10H16O5.7C9H14O5/c7*1-5-10(4,8(12)14-6-2)9(13)15-7(3)11;7*1-5-9(3,7(11)13-4)8(12)14-6(2)10/h7*5-6H2,1-4H3;7*5H2,1-4H3
InChIKeyHPPFREGNRNTWDV-UHFFFAOYSA-N
MW2929.07 g/mol
LogP12.05
Rot. Bonds49

About heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)

heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate) (PubChem CID 158550023) has the molecular formula C133H210O70 and a molecular weight of 2929.07 g/mol. Its IUPAC name is heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate).

Molecular Properties

Compound Nameheptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
PubChem CID158550023
Molecular FormulaC133H210O70
Molecular Weight2929.07 g/mol
Exact Mass2927.29
IUPAC Nameheptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
SMILESCCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O
InChIInChI=1S/7C10H16O5.7C9H14O5/c7*1-5-10(4,8(12)14-6-2)9(13)15-7(3)11;7*1-5-9(3,7(11)13-4)8(12)14-6(2)10/h7*5-6H2,1-4H3;7*5H2,1-4H3
InChIKeyHPPFREGNRNTWDV-UHFFFAOYSA-N
XLogP12.05
TPSA975.38 Ų
H-Bond Donors
H-Bond Acceptors70
Rotatable Bonds49
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002929.07
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid
CID 19882273
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
bis(2-ethoxyethyl) 2-ethyl-2-methylpropanedioate
CID 101278782
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate
CID 118967880
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
CID 169315774

Frequently Asked Questions

What is the IUPAC name of heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)?
The IUPAC name of heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate) (CID 158550023) is heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate).
What is the SMILES notation for heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)?
The canonical SMILES for heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate) is CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCC(C)(C(=O)OC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.CCOC(=O)C(C)(CC)C(=O)OC(C)=O.
What is the InChIKey of heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)?
The InChIKey is HPPFREGNRNTWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/7C10H16O5.7C9H14O5/c7*1-5-10(4,8(12)14-6-2)9(13)15-7(3)11;7*1-5-9(3,7(11)13-4)8(12)14-6(2)10/h7*5-6H2,1-4H3;7*5H2,1-4H3.
What are the key properties of heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)?
heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate) has a molecular weight of 2929.07 g/mol, XLogP of 12.05, 49 rotatable bonds, 0 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate) is sourced from PubChem (CID 158550023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).