N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane

C21H43NO6 — CID 164560546

IUPACN-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane
SMILESC/C=C(/C)C(=O)CCOCCOCCOCCOCCNC(=O)CC.CCC.[H][H]
InChIInChI=1S/C18H33NO6.C3H8.H2/c1-4-16(3)17(20)6-8-22-10-12-24-14-15-25-13-11-23-9-7-19-18(21)5-2;1-3-2;/h4H,5-15H2,1-3H3,(H,19,21);3H2,1-2H3;1H/b16-4-;;
InChIKeyNUXPEXWVWXTUTC-UPWSRCJOSA-N
MW405.58 g/mol
LogP3.17
Rot. Bonds17

About N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane

N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane (PubChem CID 164560546) has the molecular formula C21H43NO6 and a molecular weight of 405.58 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane
PubChem CID164560546
Molecular FormulaC21H43NO6
Molecular Weight405.58 g/mol
Exact Mass405.31
IUPAC NameN-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane
SMILESC/C=C(/C)C(=O)CCOCCOCCOCCOCCNC(=O)CC.CCC.[H][H]
InChIInChI=1S/C18H33NO6.C3H8.H2/c1-4-16(3)17(20)6-8-22-10-12-24-14-15-25-13-11-23-9-7-19-18(21)5-2;1-3-2;/h4H,5-15H2,1-3H3,(H,19,21);3H2,1-2H3;1H/b16-4-;;
InChIKeyNUXPEXWVWXTUTC-UPWSRCJOSA-N
XLogP3.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane?
The IUPAC name of N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane (CID 164560546) is N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane.
What is the SMILES notation for N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane?
The canonical SMILES for N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane is C/C=C(/C)C(=O)CCOCCOCCOCCOCCNC(=O)CC.CCC.[H][H].
What is the InChIKey of N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane?
The InChIKey is NUXPEXWVWXTUTC-UPWSRCJOSA-N. The full InChI is InChI=1S/C18H33NO6.C3H8.H2/c1-4-16(3)17(20)6-8-22-10-12-24-14-15-25-13-11-23-9-7-19-18(21)5-2;1-3-2;/h4H,5-15H2,1-3H3,(H,19,21);3H2,1-2H3;1H/b16-4-;;.
What are the key properties of N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane?
N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane has a molecular weight of 405.58 g/mol, XLogP of 3.17, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[(Z)-4-methyl-3-oxohex-4-enoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;molecular hydrogen;propane is sourced from PubChem (CID 164560546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).