ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate

C20H45NO2 — CID 142590813

IUPACethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate
SMILESCC.CC.CCCN(CC)CCOC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C16H33NO2.2C2H6/c1-7-10-17(9-3)11-12-19-15(18)16(6,8-2)13-14(4)5;2*1-2/h14H,7-13H2,1-6H3;2*1-2H3
InChIKeyHSFYWMORYHTJCR-UHFFFAOYSA-N
MW331.59 g/mol
LogP5.78
Rot. Bonds10

About ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate

ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate (PubChem CID 142590813) has the molecular formula C20H45NO2 and a molecular weight of 331.59 g/mol. Its IUPAC name is ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate
PubChem CID142590813
Molecular FormulaC20H45NO2
Molecular Weight331.59 g/mol
Exact Mass331.35
IUPAC Nameethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate
SMILESCC.CC.CCCN(CC)CCOC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C16H33NO2.2C2H6/c1-7-10-17(9-3)11-12-19-15(18)16(6,8-2)13-14(4)5;2*1-2/h14H,7-13H2,1-6H3;2*1-2H3
InChIKeyHSFYWMORYHTJCR-UHFFFAOYSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate (CID 142590813) is ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate is CC.CC.CCCN(CC)CCOC(=O)C(C)(CC)CC(C)C.
What is the InChIKey of ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate?
The InChIKey is HSFYWMORYHTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2.2C2H6/c1-7-10-17(9-3)11-12-19-15(18)16(6,8-2)13-14(4)5;2*1-2/h14H,7-13H2,1-6H3;2*1-2H3.
What are the key properties of ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate?
ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate has a molecular weight of 331.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 142590813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).