acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate

C41H67NO14 — CID 123328343

IUPACacetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
SMILESCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C23H43NO6.C16H20O6.C2H4O2/c1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(4,5)8-3;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-2(3)4/h19H,6-18H2,1-5H3,(H,24,27);5-8H,4,9-10H2,1-3H3,(H,17,18);1H3,(H,3,4)
InChIKeyDPANYXLKOKWDES-UHFFFAOYSA-N
MW797.98 g/mol
LogP7.62
Rot. Bonds24

About acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate

acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate (PubChem CID 123328343) has the molecular formula C41H67NO14 and a molecular weight of 797.98 g/mol. Its IUPAC name is acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate.

Molecular Properties

Compound Nameacetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
PubChem CID123328343
Molecular FormulaC41H67NO14
Molecular Weight797.98 g/mol
Exact Mass797.46
IUPAC Nameacetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
SMILESCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C23H43NO6.C16H20O6.C2H4O2/c1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(4,5)8-3;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-2(3)4/h19H,6-18H2,1-5H3,(H,24,27);5-8H,4,9-10H2,1-3H3,(H,17,18);1H3,(H,3,4)
InChIKeyDPANYXLKOKWDES-UHFFFAOYSA-N
XLogP7.62
TPSA218.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.98
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
The IUPAC name of acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate (CID 123328343) is acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate.
What is the SMILES notation for acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
The canonical SMILES for acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate is CC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.
What is the InChIKey of acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
The InChIKey is DPANYXLKOKWDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO6.C16H20O6.C2H4O2/c1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(4,5)8-3;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-2(3)4/h19H,6-18H2,1-5H3,(H,24,27);5-8H,4,9-10H2,1-3H3,(H,17,18);1H3,(H,3,4).
What are the key properties of acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate has a molecular weight of 797.98 g/mol, XLogP of 7.62, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate is sourced from PubChem (CID 123328343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).