3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate

C19H30O2 — CID 46190680

IUPAC3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCC(C)(C)C)cc1
InChIInChI=1S/C19H30O2/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)21-12-11-19(4,5)6/h7-10,14-15H,11-13H2,1-6H3
InChIKeyNERRITGZBNKUDJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.97
Rot. Bonds6

About 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate

3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 46190680) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID46190680
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCC(C)(C)C)cc1
InChIInChI=1S/C19H30O2/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)21-12-11-19(4,5)6/h7-10,14-15H,11-13H2,1-6H3
InChIKeyNERRITGZBNKUDJ-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 46190680) is 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OCCC(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is NERRITGZBNKUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)21-12-11-19(4,5)6/h7-10,14-15H,11-13H2,1-6H3.
What are the key properties of 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate?
3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 290.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 46190680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).