6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid

C23H40O8 — CID 20727785

IUPAC6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)O)C(=O)OC
InChIInChI=1S/C23H40O8/c1-10-20(3,4)17(26)30-12-13-31-19(28)22(7,11-2)15-23(8,18(27)29-9)14-21(5,6)16(24)25/h10-15H2,1-9H3,(H,24,25)
InChIKeyLVAKVNHODRFLPQ-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.00
Rot. Bonds13

About 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid

6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid (PubChem CID 20727785) has the molecular formula C23H40O8 and a molecular weight of 444.57 g/mol. Its IUPAC name is 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid.

Molecular Properties

Compound Name6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid
PubChem CID20727785
Molecular FormulaC23H40O8
Molecular Weight444.57 g/mol
Exact Mass444.27
IUPAC Name6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)O)C(=O)OC
InChIInChI=1S/C23H40O8/c1-10-20(3,4)17(26)30-12-13-31-19(28)22(7,11-2)15-23(8,18(27)29-9)14-21(5,6)16(24)25/h10-15H2,1-9H3,(H,24,25)
InChIKeyLVAKVNHODRFLPQ-UHFFFAOYSA-N
XLogP4.00
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid?
The IUPAC name of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid (CID 20727785) is 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid.
What is the SMILES notation for 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid?
The canonical SMILES for 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid is CCC(C)(C)C(=O)OCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)O)C(=O)OC.
What is the InChIKey of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid?
The InChIKey is LVAKVNHODRFLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O8/c1-10-20(3,4)17(26)30-12-13-31-19(28)22(7,11-2)15-23(8,18(27)29-9)14-21(5,6)16(24)25/h10-15H2,1-9H3,(H,24,25).
What are the key properties of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid?
6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid has a molecular weight of 444.57 g/mol, XLogP of 4.00, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-4-methoxycarbonyl-2,2,4,6-tetramethyloctanoic acid is sourced from PubChem (CID 20727785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).