acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane

C22H51NO2 — CID 155571511

IUPACacetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane
SMILESCC.CC=O.CCCC(CCC)C(C)CCNCC.COC(C)(C)C
InChIInChI=1S/C13H29N.C5H12O.C2H4O.C2H6/c1-5-8-13(9-6-2)12(4)10-11-14-7-3;1-5(2,3)6-4;1-2-3;1-2/h12-14H,5-11H2,1-4H3;1-4H3;2H,1H3;1-2H3
InChIKeyQWXFXZYXAZTZMZ-UHFFFAOYSA-N
MW361.66 g/mol
LogP6.50
Rot. Bonds9

About acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane

acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane (PubChem CID 155571511) has the molecular formula C22H51NO2 and a molecular weight of 361.66 g/mol. Its IUPAC name is acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane.

Molecular Properties

Compound Nameacetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane
PubChem CID155571511
Molecular FormulaC22H51NO2
Molecular Weight361.66 g/mol
Exact Mass361.39
IUPAC Nameacetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane
SMILESCC.CC=O.CCCC(CCC)C(C)CCNCC.COC(C)(C)C
InChIInChI=1S/C13H29N.C5H12O.C2H4O.C2H6/c1-5-8-13(9-6-2)12(4)10-11-14-7-3;1-5(2,3)6-4;1-2-3;1-2/h12-14H,5-11H2,1-4H3;1-4H3;2H,1H3;1-2H3
InChIKeyQWXFXZYXAZTZMZ-UHFFFAOYSA-N
XLogP6.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane?
The IUPAC name of acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane (CID 155571511) is acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane.
What is the SMILES notation for acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane?
The canonical SMILES for acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane is CC.CC=O.CCCC(CCC)C(C)CCNCC.COC(C)(C)C.
What is the InChIKey of acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane?
The InChIKey is QWXFXZYXAZTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.C5H12O.C2H4O.C2H6/c1-5-8-13(9-6-2)12(4)10-11-14-7-3;1-5(2,3)6-4;1-2-3;1-2/h12-14H,5-11H2,1-4H3;1-4H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane?
acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane has a molecular weight of 361.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane is sourced from PubChem (CID 155571511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).