benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate

C31H47NO3 — CID 138532100

IUPACbenzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate
SMILESCCC(CCN(C)C(=O)C(C)(C)CCC1=C(C)C(C)=C(C)C(C)C1C)C(=O)OCc1ccccc1
InChIInChI=1S/C31H47NO3/c1-10-27(29(33)35-20-26-14-12-11-13-15-26)17-19-32(9)30(34)31(7,8)18-16-28-24(5)22(3)21(2)23(4)25(28)6/h11-15,22,24,27H,10,16-20H2,1-9H3
InChIKeyZILSJNFPZRJNBA-UHFFFAOYSA-N
MW481.72 g/mol
LogP7.35
Rot. Bonds11

About benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate

benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate (PubChem CID 138532100) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate.

Molecular Properties

Compound Namebenzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate
PubChem CID138532100
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Namebenzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate
SMILESCCC(CCN(C)C(=O)C(C)(C)CCC1=C(C)C(C)=C(C)C(C)C1C)C(=O)OCc1ccccc1
InChIInChI=1S/C31H47NO3/c1-10-27(29(33)35-20-26-14-12-11-13-15-26)17-19-32(9)30(34)31(7,8)18-16-28-24(5)22(3)21(2)23(4)25(28)6/h11-15,22,24,27H,10,16-20H2,1-9H3
InChIKeyZILSJNFPZRJNBA-UHFFFAOYSA-N
XLogP7.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate?
The IUPAC name of benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate (CID 138532100) is benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate.
What is the SMILES notation for benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate?
The canonical SMILES for benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate is CCC(CCN(C)C(=O)C(C)(C)CCC1=C(C)C(C)=C(C)C(C)C1C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate?
The InChIKey is ZILSJNFPZRJNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO3/c1-10-27(29(33)35-20-26-14-12-11-13-15-26)17-19-32(9)30(34)31(7,8)18-16-28-24(5)22(3)21(2)23(4)25(28)6/h11-15,22,24,27H,10,16-20H2,1-9H3.
What are the key properties of benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate?
benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate has a molecular weight of 481.72 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2,2-dimethyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,3-dien-1-yl)butanoyl]-methylamino]-2-ethylbutanoate is sourced from PubChem (CID 138532100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).