1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate

C102H221ClO29 — CID 158086623

About 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate

1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate (PubChem CID 158086623) has the molecular formula C102H221ClO29 and a molecular weight of 1947.31 g/mol. Its IUPAC name is 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate.

Molecular Properties

• Compound Name: 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate
• PubChem CID: 158086623
• Molecular Formula: C102H221ClO29
• Molecular Weight: 1947.31 g/mol
• Exact Mass: 1945.55
• IUPAC Name: 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(C)(C)OC(=O)C(C)C(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)CCl.CCC(C)(C)C(=O)OC(C)OCCOC(C)=O.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCOC.CCOC(C)OC(=O)C(C)(C)CC.COC(=O)C(C)C(C)C(=O)OC1(C)CCCCC1.COC(=O)C(C)C(C)C(=O)OC1CCCCO1
• InChI: InChI=1S/C14H24O4.C12H20O5.C12H22O5.C12H20O4.C10H20O3.C9H17ClO2.C9H18O3.C8H16O3.16CH4/c1-10(12(15)17-4)11(2)13(16)18-14(3)8-6-5-7-9-14;1-8(11(13)15-3)9(2)12(14)17-10-6-4-5-7-16-10;1-6-12(4,5)11(14)17-10(3)16-8-7-15-9(2)13;1-7-12(4,5)16-11(14)9(3)8(2)10(13)15-6;1-6-10(4,5)9(11)13-8(3)12-7-2;1-5-9(3,4)8(11)12-7(2)6-10;1-5-9(2,3)8(10)12-7-6-11-4;1-5-8(2,3)7(9)11-6-10-4;;;;;;;;;;;;;;;;/h10-11H,5-9H2,1-4H3;8-10H,4-7H2,1-3H3;10H,6-8H2,1-5H3;7-9H,1H2,2-6H3;8H,6-7H2,1-5H3;7H,5-6H2,1-4H3;5-7H2,1-4H3;5-6H2,1-4H3;16*1H4
• InChIKey: FNOZIJHIGYLIOH-UHFFFAOYSA-N
• XLogP: 26.33
• TPSA: 361.75 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.31
LogP ≤ 5	26.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate?

The IUPAC name of 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate (CID 158086623) is 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate.

What is the SMILES notation for 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate?

The canonical SMILES for 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(C)(C)OC(=O)C(C)C(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)CCl.CCC(C)(C)C(=O)OC(C)OCCOC(C)=O.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCOC.CCOC(C)OC(=O)C(C)(C)CC.COC(=O)C(C)C(C)C(=O)OC1(C)CCCCC1.COC(=O)C(C)C(C)C(=O)OC1CCCCO1.

What is the InChIKey of 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate?

The InChIKey is FNOZIJHIGYLIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4.C12H20O5.C12H22O5.C12H20O4.C10H20O3.C9H17ClO2.C9H18O3.C8H16O3.16CH4/c1-10(12(15)17-4)11(2)13(16)18-14(3)8-6-5-7-9-14;1-8(11(13)15-3)9(2)12(14)17-10-6-4-5-7-16-10;1-6-12(4,5)11(14)17-10(3)16-8-7-15-9(2)13;1-7-12(4,5)16-11(14)9(3)8(2)10(13)15-6;1-6-10(4,5)9(11)13-8(3)12-7-2;1-5-9(3,4)8(11)12-7(2)6-10;1-5-9(2,3)8(10)12-7-6-11-4;1-5-8(2,3)7(9)11-6-10-4;;;;;;;;;;;;;;;;/h10-11H,5-9H2,1-4H3;8-10H,4-7H2,1-3H3;10H,6-8H2,1-5H3;7-9H,1H2,2-6H3;8H,6-7H2,1-5H3;7H,5-6H2,1-4H3;5-7H2,1-4H3;5-6H2,1-4H3;16*1H4.

What are the key properties of 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate?

1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate has a molecular weight of 1947.31 g/mol, XLogP of 26.33, 38 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate is sourced from PubChem (CID 158086623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).