ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate

C20H41NO2 — CID 145475559

IUPACethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC.CC(C)(C)CC(C)(C(=O)OCC1CCNCC1)C(C)(C)C
InChIInChI=1S/C18H35NO2.C2H6/c1-16(2,3)13-18(7,17(4,5)6)15(20)21-12-14-8-10-19-11-9-14;1-2/h14,19H,8-13H2,1-7H3;1-2H3
InChIKeyNFFYTZHDFSFRFB-UHFFFAOYSA-N
MW327.55 g/mol
LogP5.04
Rot. Bonds4

About ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate

ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 145475559) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Nameethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID145475559
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Nameethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC.CC(C)(C)CC(C)(C(=O)OCC1CCNCC1)C(C)(C)C
InChIInChI=1S/C18H35NO2.C2H6/c1-16(2,3)13-18(7,17(4,5)6)15(20)21-12-14-8-10-19-11-9-14;1-2/h14,19H,8-13H2,1-7H3;1-2H3
InChIKeyNFFYTZHDFSFRFB-UHFFFAOYSA-N
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 145475559) is ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC.CC(C)(C)CC(C)(C(=O)OCC1CCNCC1)C(C)(C)C.
What is the InChIKey of ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is NFFYTZHDFSFRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2.C2H6/c1-16(2,3)13-18(7,17(4,5)6)15(20)21-12-14-8-10-19-11-9-14;1-2/h14,19H,8-13H2,1-7H3;1-2H3.
What are the key properties of ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 327.55 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 145475559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).