1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate

C31H56N2O6 — CID 158526112

IUPAC1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate
SMILESCCCCC(CC)COC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC(C)N1CCCCCC1=O)C(=O)NC
InChIInChI=1S/C31H56N2O6/c1-10-13-17-24(11-2)20-38-28(37)30(7,12-3)22-31(8,26(35)32-9)21-29(5,6)27(36)39-23(4)33-19-16-14-15-18-25(33)34/h23-24H,10-22H2,1-9H3,(H,32,35)
InChIKeyRWBQFINJLXRKAD-UHFFFAOYSA-N
MW552.80 g/mol
LogP6.01
Rot. Bonds16

About 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate

1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate (PubChem CID 158526112) has the molecular formula C31H56N2O6 and a molecular weight of 552.80 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate
PubChem CID158526112
Molecular FormulaC31H56N2O6
Molecular Weight552.80 g/mol
Exact Mass552.41
IUPAC Name1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate
SMILESCCCCC(CC)COC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC(C)N1CCCCCC1=O)C(=O)NC
InChIInChI=1S/C31H56N2O6/c1-10-13-17-24(11-2)20-38-28(37)30(7,12-3)22-31(8,26(35)32-9)21-29(5,6)27(36)39-23(4)33-19-16-14-15-18-25(33)34/h23-24H,10-22H2,1-9H3,(H,32,35)
InChIKeyRWBQFINJLXRKAD-UHFFFAOYSA-N
XLogP6.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate with MolForge

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Related Compounds

7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate
CID 158116933
4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide
CID 129255103
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
1-(2-oxopyrrolidin-1-yl)ethyl 2,2-dimethylpropanoate
CID 19710525
2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
CID 90910622
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate
CID 130244827
1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate
CID 134203916
2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
CID 87194850
2-ethylhexyl 2-pyrrolidin-1-ylpropanoate
CID 141096243
1-O-butyl 7-O-(2,5-dioxopyrrolidin-1-yl) 2-ethyl-2,4,6,6-tetramethyl-4-(2-oxopyrrolidin-1-yl)heptanedioate
CID 58918098
2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
CID 88901213

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate (CID 158526112) is 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate is CCCCC(CC)COC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC(C)N1CCCCCC1=O)C(=O)NC.
What is the InChIKey of 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate?
The InChIKey is RWBQFINJLXRKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O6/c1-10-13-17-24(11-2)20-38-28(37)30(7,12-3)22-31(8,26(35)32-9)21-29(5,6)27(36)39-23(4)33-19-16-14-15-18-25(33)34/h23-24H,10-22H2,1-9H3,(H,32,35).
What are the key properties of 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate?
1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate has a molecular weight of 552.80 g/mol, XLogP of 6.01, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 7-O-[1-(2-oxoazepan-1-yl)ethyl] 2-ethyl-2,4,6,6-tetramethyl-4-(methylcarbamoyl)heptanedioate is sourced from PubChem (CID 158526112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).