ethane;methyl formate;2-methylpyrrolidine;propane

C12H29NO2 — CID 143024977

IUPACethane;methyl formate;2-methylpyrrolidine;propane
SMILESCC.CC1CCCN1.CCC.COC=O
InChIInChI=1S/C5H11N.C3H8.C2H4O2.C2H6/c1-5-3-2-4-6-5;1-3-2;1-4-2-3;1-2/h5-6H,2-4H2,1H3;3H2,1-2H3;2H,1H3;1-2H3
InChIKeyRFLSKHBTXUNMEG-UHFFFAOYSA-N
MW219.37 g/mol
LogP2.99
Rot. Bonds1

About ethane;methyl formate;2-methylpyrrolidine;propane

ethane;methyl formate;2-methylpyrrolidine;propane (PubChem CID 143024977) has the molecular formula C12H29NO2 and a molecular weight of 219.37 g/mol. Its IUPAC name is ethane;methyl formate;2-methylpyrrolidine;propane.

Molecular Properties

Compound Nameethane;methyl formate;2-methylpyrrolidine;propane
PubChem CID143024977
Molecular FormulaC12H29NO2
Molecular Weight219.37 g/mol
Exact Mass219.22
IUPAC Nameethane;methyl formate;2-methylpyrrolidine;propane
SMILESCC.CC1CCCN1.CCC.COC=O
InChIInChI=1S/C5H11N.C3H8.C2H4O2.C2H6/c1-5-3-2-4-6-5;1-3-2;1-4-2-3;1-2/h5-6H,2-4H2,1H3;3H2,1-2H3;2H,1H3;1-2H3
InChIKeyRFLSKHBTXUNMEG-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl formate;(2S)-2-methylpiperidine
CID 162751563
formic acid;(2R)-2-methylpyrrolidine
CID 143602308
2-methylpyrrolidine
CID 13003
2-methylpyrrolidine
CID 142041388
(2S)-2-methylpiperidine;(2S)-2-methylpyrrolidine
CID 164977059
2-methylpiperidine
CID 7974
methane;2-methylpiperidine
CID 159247179
(2S)-2-methylazocane
CID 137404038
(2R)-2-methylazonane
CID 89251055
methyl formate;pyrrolidine
CID 142871374
ethane;(2R)-pyrrolidine-2-carbaldehyde
CID 177324827
tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate
CID 142104824

Frequently Asked Questions

What is the IUPAC name of ethane;methyl formate;2-methylpyrrolidine;propane?
The IUPAC name of ethane;methyl formate;2-methylpyrrolidine;propane (CID 143024977) is ethane;methyl formate;2-methylpyrrolidine;propane.
What is the SMILES notation for ethane;methyl formate;2-methylpyrrolidine;propane?
The canonical SMILES for ethane;methyl formate;2-methylpyrrolidine;propane is CC.CC1CCCN1.CCC.COC=O.
What is the InChIKey of ethane;methyl formate;2-methylpyrrolidine;propane?
The InChIKey is RFLSKHBTXUNMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C3H8.C2H4O2.C2H6/c1-5-3-2-4-6-5;1-3-2;1-4-2-3;1-2/h5-6H,2-4H2,1H3;3H2,1-2H3;2H,1H3;1-2H3.
What are the key properties of ethane;methyl formate;2-methylpyrrolidine;propane?
ethane;methyl formate;2-methylpyrrolidine;propane has a molecular weight of 219.37 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl formate;2-methylpyrrolidine;propane is sourced from PubChem (CID 143024977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).