12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid

C95H153NO34 — CID 160900008

About 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid

12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid (PubChem CID 160900008) has the molecular formula C95H153NO34 and a molecular weight of 1853.24 g/mol. Its IUPAC name is 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid.

Molecular Properties

• Compound Name: 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid
• PubChem CID: 160900008
• Molecular Formula: C95H153NO34
• Molecular Weight: 1853.24 g/mol
• Exact Mass: 1852.03
• IUPAC Name: 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid
• SMILES: CCC(C)(C)C(=O)NCCCCCCCCCCCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCC(C)C(=O)OCCC(=O)O.CCC(C)C(=O)OCCCCCC(=O)O.CCC(C)C(=O)OCCCCOc1ccc(C(=O)O)cc1.CCC(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)C(=O)OCCOC(=O)CCC(=O)O
• InChI: InChI=1S/C18H35NO3.C16H20O6.C16H22O5.C15H24O6.C11H18O6.C11H20O4.C8H14O4/c1-4-18(2,3)17(22)19-15-13-11-9-7-5-6-8-10-12-14-16(20)21;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-3-12(2)16(19)21-11-5-4-10-20-14-8-6-13(7-9-14)15(17)18;1-3-10(2)14(18)20-8-9-21-15(19)12-7-5-4-6-11(12)13(16)17;1-3-8(2)11(15)17-7-6-16-10(14)5-4-9(12)13;1-3-9(2)11(14)15-8-6-4-5-7-10(12)13;1-3-6(2)8(11)12-5-4-7(9)10/h4-15H2,1-3H3,(H,19,22)(H,20,21);5-8H,4,9-10H2,1-3H3,(H,17,18);6-9,12H,3-5,10-11H2,1-2H3,(H,17,18);10-12H,3-9H2,1-2H3,(H,16,17);8H,3-7H2,1-2H3,(H,12,13);9H,3-8H2,1-2H3,(H,12,13);6H,3-5H2,1-2H3,(H,9,10)
• InChIKey: SPJMJJDCMKBFNI-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 536.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 58
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1853.24
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid?

The IUPAC name of 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid (CID 160900008) is 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid.

What is the SMILES notation for 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid?

The canonical SMILES for 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid is CCC(C)(C)C(=O)NCCCCCCCCCCCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCC(C)C(=O)OCCC(=O)O.CCC(C)C(=O)OCCCCCC(=O)O.CCC(C)C(=O)OCCCCOc1ccc(C(=O)O)cc1.CCC(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)C(=O)OCCOC(=O)CCC(=O)O.

What is the InChIKey of 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid?

The InChIKey is SPJMJJDCMKBFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3.C16H20O6.C16H22O5.C15H24O6.C11H18O6.C11H20O4.C8H14O4/c1-4-18(2,3)17(22)19-15-13-11-9-7-5-6-8-10-12-14-16(20)21;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-3-12(2)16(19)21-11-5-4-10-20-14-8-6-13(7-9-14)15(17)18;1-3-10(2)14(18)20-8-9-21-15(19)12-7-5-4-6-11(12)13(16)17;1-3-8(2)11(15)17-7-6-16-10(14)5-4-9(12)13;1-3-9(2)11(14)15-8-6-4-5-7-10(12)13;1-3-6(2)8(11)12-5-4-7(9)10/h4-15H2,1-3H3,(H,19,22)(H,20,21);5-8H,4,9-10H2,1-3H3,(H,17,18);6-9,12H,3-5,10-11H2,1-2H3,(H,17,18);10-12H,3-9H2,1-2H3,(H,16,17);8H,3-7H2,1-2H3,(H,12,13);9H,3-8H2,1-2H3,(H,12,13);6H,3-5H2,1-2H3,(H,9,10).

What are the key properties of 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid?

12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid has a molecular weight of 1853.24 g/mol, XLogP of 16.44, 58 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid is sourced from PubChem (CID 160900008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).