ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate

C24H57NO2 — CID 162387648

IUPACethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate
SMILESC=C/C=C(\C=C)CCCCC.CC.CCCCCCCCOC.CCN.O.[H][H].[H][H]
InChIInChI=1S/C11H18.C9H20O.C2H7N.C2H6.H2O.2H2/c1-4-7-8-10-11(6-3)9-5-2;1-3-4-5-6-7-8-9-10-2;1-2-3;1-2;;;/h5-6,9H,2-4,7-8,10H2,1H3;3-9H2,1-2H3;2-3H2,1H3;1-2H3;1H2;2*1H/b11-9+;;;;;;
InChIKeyDCOYJLXQEBIKLT-XQMLXXHSSA-N
MW391.73 g/mol
LogP7.52
Rot. Bonds13

About ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate

ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate (PubChem CID 162387648) has the molecular formula C24H57NO2 and a molecular weight of 391.73 g/mol. Its IUPAC name is ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate.

Molecular Properties

Compound Nameethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate
PubChem CID162387648
Molecular FormulaC24H57NO2
Molecular Weight391.73 g/mol
Exact Mass391.44
IUPAC Nameethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate
SMILESC=C/C=C(\C=C)CCCCC.CC.CCCCCCCCOC.CCN.O.[H][H].[H][H]
InChIInChI=1S/C11H18.C9H20O.C2H7N.C2H6.H2O.2H2/c1-4-7-8-10-11(6-3)9-5-2;1-3-4-5-6-7-8-9-10-2;1-2-3;1-2;;;/h5-6,9H,2-4,7-8,10H2,1H3;3-9H2,1-2H3;2-3H2,1H3;1-2H3;1H2;2*1H/b11-9+;;;;;;
InChIKeyDCOYJLXQEBIKLT-XQMLXXHSSA-N
XLogP7.52
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.73
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate?
The IUPAC name of ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate (CID 162387648) is ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate.
What is the SMILES notation for ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate?
The canonical SMILES for ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate is C=C/C=C(\C=C)CCCCC.CC.CCCCCCCCOC.CCN.O.[H][H].[H][H].
What is the InChIKey of ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate?
The InChIKey is DCOYJLXQEBIKLT-XQMLXXHSSA-N. The full InChI is InChI=1S/C11H18.C9H20O.C2H7N.C2H6.H2O.2H2/c1-4-7-8-10-11(6-3)9-5-2;1-3-4-5-6-7-8-9-10-2;1-2-3;1-2;;;/h5-6,9H,2-4,7-8,10H2,1H3;3-9H2,1-2H3;2-3H2,1H3;1-2H3;1H2;2*1H/b11-9+;;;;;;.
What are the key properties of ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate?
ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate has a molecular weight of 391.73 g/mol, XLogP of 7.52, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;ethane;(3Z)-4-ethenylnona-1,3-diene;1-methoxyoctane;molecular hydrogen;hydrate is sourced from PubChem (CID 162387648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).