[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate

C66H124O16 — CID 157435785

IUPAC[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate
SMILESCCCCCC(=O)O[C@H](C)CC(=O)OCC.CCCCCCCC(=O)O[C@H](C)CC(=O)OCC.CCCCCCCC(=O)O[C@H](C)CC(=O)OCCCCCC.CCCCCCCCCC(=O)O[C@H](C)CC(=O)OCCCCCCCC
InChIInChI=1S/C22H42O4.C18H34O4.C14H26O4.C12H22O4/c1-4-6-8-10-12-13-15-17-21(23)26-20(3)19-22(24)25-18-16-14-11-9-7-5-2;1-4-6-8-10-11-13-17(19)22-16(3)15-18(20)21-14-12-9-7-5-2;1-4-6-7-8-9-10-13(15)18-12(3)11-14(16)17-5-2;1-4-6-7-8-11(13)16-10(3)9-12(14)15-5-2/h20H,4-19H2,1-3H3;16H,4-15H2,1-3H3;12H,4-11H2,1-3H3;10H,4-9H2,1-3H3/t20-;16-;12-;10-/m1111/s1
InChIKeyBRBSBDQYOGMPCZ-IYVAZUQVSA-N
MW1173.70 g/mol
LogP16.83
Rot. Bonds50

About [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate

[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate (PubChem CID 157435785) has the molecular formula C66H124O16 and a molecular weight of 1173.70 g/mol. Its IUPAC name is [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate.

Molecular Properties

Compound Name[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate
PubChem CID157435785
Molecular FormulaC66H124O16
Molecular Weight1173.70 g/mol
Exact Mass1172.89
IUPAC Name[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate
SMILESCCCCCC(=O)O[C@H](C)CC(=O)OCC.CCCCCCCC(=O)O[C@H](C)CC(=O)OCC.CCCCCCCC(=O)O[C@H](C)CC(=O)OCCCCCC.CCCCCCCCCC(=O)O[C@H](C)CC(=O)OCCCCCCCC
InChIInChI=1S/C22H42O4.C18H34O4.C14H26O4.C12H22O4/c1-4-6-8-10-12-13-15-17-21(23)26-20(3)19-22(24)25-18-16-14-11-9-7-5-2;1-4-6-8-10-11-13-17(19)22-16(3)15-18(20)21-14-12-9-7-5-2;1-4-6-7-8-9-10-13(15)18-12(3)11-14(16)17-5-2;1-4-6-7-8-11(13)16-10(3)9-12(14)15-5-2/h20H,4-19H2,1-3H3;16H,4-15H2,1-3H3;12H,4-11H2,1-3H3;10H,4-9H2,1-3H3/t20-;16-;12-;10-/m1111/s1
InChIKeyBRBSBDQYOGMPCZ-IYVAZUQVSA-N
XLogP16.83
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds50
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.70
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate with MolForge

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Launch Full Analysis

Related Compounds

5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
5-hexanoyloxyhexyl hexanoate
CID 102240365
decyl 3-acetyloxybutanoate
CID 162352833
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate?
The IUPAC name of [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate (CID 157435785) is [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate.
What is the SMILES notation for [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate?
The canonical SMILES for [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate is CCCCCC(=O)O[C@H](C)CC(=O)OCC.CCCCCCCC(=O)O[C@H](C)CC(=O)OCC.CCCCCCCC(=O)O[C@H](C)CC(=O)OCCCCCC.CCCCCCCCCC(=O)O[C@H](C)CC(=O)OCCCCCCCC.
What is the InChIKey of [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate?
The InChIKey is BRBSBDQYOGMPCZ-IYVAZUQVSA-N. The full InChI is InChI=1S/C22H42O4.C18H34O4.C14H26O4.C12H22O4/c1-4-6-8-10-12-13-15-17-21(23)26-20(3)19-22(24)25-18-16-14-11-9-7-5-2;1-4-6-8-10-11-13-17(19)22-16(3)15-18(20)21-14-12-9-7-5-2;1-4-6-7-8-9-10-13(15)18-12(3)11-14(16)17-5-2;1-4-6-7-8-11(13)16-10(3)9-12(14)15-5-2/h20H,4-19H2,1-3H3;16H,4-15H2,1-3H3;12H,4-11H2,1-3H3;10H,4-9H2,1-3H3/t20-;16-;12-;10-/m1111/s1.
What are the key properties of [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate?
[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate has a molecular weight of 1173.70 g/mol, XLogP of 16.83, 50 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate is sourced from PubChem (CID 157435785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).