4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate

C44H82O15 — CID 157331532

IUPAC4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC.CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OCCOC)C(=O)OC(C)(C)C.CCOCCOC(=O)C(C)(CC)CC(C)(C)C(=O)O
InChIInChI=1S/C21H38O7.C14H26O5.C9H18O3/c1-10-20(7,17(25)28-18(2,3)4)14-21(8,13-19(5,6)15(22)23)16(24)27-12-11-26-9;1-6-14(5,10-13(3,4)11(15)16)12(17)19-9-8-18-7-2;1-5-9(2,3)8(10)12-7-6-11-4/h10-14H2,1-9H3,(H,22,23);6-10H2,1-5H3,(H,15,16);5-7H2,1-4H3
InChIKeyBFIMYLAOORJMHY-UHFFFAOYSA-N
MW851.12 g/mol
LogP7.93
Rot. Bonds25

About 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate

4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate (PubChem CID 157331532) has the molecular formula C44H82O15 and a molecular weight of 851.12 g/mol. Its IUPAC name is 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate
PubChem CID157331532
Molecular FormulaC44H82O15
Molecular Weight851.12 g/mol
Exact Mass850.57
IUPAC Name4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC.CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OCCOC)C(=O)OC(C)(C)C.CCOCCOC(=O)C(C)(CC)CC(C)(C)C(=O)O
InChIInChI=1S/C21H38O7.C14H26O5.C9H18O3/c1-10-20(7,17(25)28-18(2,3)4)14-21(8,13-19(5,6)15(22)23)16(24)27-12-11-26-9;1-6-14(5,10-13(3,4)11(15)16)12(17)19-9-8-18-7-2;1-5-9(2,3)8(10)12-7-6-11-4/h10-14H2,1-9H3,(H,22,23);6-10H2,1-5H3,(H,15,16);5-7H2,1-4H3
InChIKeyBFIMYLAOORJMHY-UHFFFAOYSA-N
XLogP7.93
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.12
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate (CID 157331532) is 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC.CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OCCOC)C(=O)OC(C)(C)C.CCOCCOC(=O)C(C)(CC)CC(C)(C)C(=O)O.
What is the InChIKey of 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate?
The InChIKey is BFIMYLAOORJMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O7.C14H26O5.C9H18O3/c1-10-20(7,17(25)28-18(2,3)4)14-21(8,13-19(5,6)15(22)23)16(24)27-12-11-26-9;1-6-14(5,10-13(3,4)11(15)16)12(17)19-9-8-18-7-2;1-5-9(2,3)8(10)12-7-6-11-4/h10-14H2,1-9H3,(H,22,23);6-10H2,1-5H3,(H,15,16);5-7H2,1-4H3.
What are the key properties of 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate?
4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate has a molecular weight of 851.12 g/mol, XLogP of 7.93, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157331532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).