[2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate

C18H27NO3 — CID 175346155

IUPAC[2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate
SMILESCc1cc(C)c(OC(=O)CC(C)C)c(NC(=O)CC(C)C)c1
InChIInChI=1S/C18H27NO3/c1-11(2)7-16(20)19-15-10-13(5)9-14(6)18(15)22-17(21)8-12(3)4/h9-12H,7-8H2,1-6H3,(H,19,20)
InChIKeyRKRROPHCDDGBKW-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.24
Rot. Bonds6

About [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate

[2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate (PubChem CID 175346155) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate
PubChem CID175346155
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate
SMILESCc1cc(C)c(OC(=O)CC(C)C)c(NC(=O)CC(C)C)c1
InChIInChI=1S/C18H27NO3/c1-11(2)7-16(20)19-15-10-13(5)9-14(6)18(15)22-17(21)8-12(3)4/h9-12H,7-8H2,1-6H3,(H,19,20)
InChIKeyRKRROPHCDDGBKW-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate?
The IUPAC name of [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate (CID 175346155) is [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate.
What is the SMILES notation for [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate?
The canonical SMILES for [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate is Cc1cc(C)c(OC(=O)CC(C)C)c(NC(=O)CC(C)C)c1.
What is the InChIKey of [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate?
The InChIKey is RKRROPHCDDGBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11(2)7-16(20)19-15-10-13(5)9-14(6)18(15)22-17(21)8-12(3)4/h9-12H,7-8H2,1-6H3,(H,19,20).
What are the key properties of [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate?
[2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate has a molecular weight of 305.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-6-(3-methylbutanoylamino)phenyl] 3-methylbutanoate is sourced from PubChem (CID 175346155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).