(E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one

C22H41NO2 — CID 19855837

IUPAC(E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one
SMILESCCCCC/C=C/CCCC(C)CCCC(C)C(=O)N1CCOCC1
InChIInChI=1S/C22H41NO2/c1-4-5-6-7-8-9-10-11-13-20(2)14-12-15-21(3)22(24)23-16-18-25-19-17-23/h8-9,20-21H,4-7,10-19H2,1-3H3/b9-8+
InChIKeyKYHOEILKRHWVMI-CMDGGOBGSA-N
MW351.58 g/mol
LogP5.59
Rot. Bonds13

About (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one

(E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one (PubChem CID 19855837) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one.

Molecular Properties

Compound Name(E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one
PubChem CID19855837
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name(E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one
SMILESCCCCC/C=C/CCCC(C)CCCC(C)C(=O)N1CCOCC1
InChIInChI=1S/C22H41NO2/c1-4-5-6-7-8-9-10-11-13-20(2)14-12-15-21(3)22(24)23-16-18-25-19-17-23/h8-9,20-21H,4-7,10-19H2,1-3H3/b9-8+
InChIKeyKYHOEILKRHWVMI-CMDGGOBGSA-N
XLogP5.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one?
The IUPAC name of (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one (CID 19855837) is (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one.
What is the SMILES notation for (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one?
The canonical SMILES for (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one is CCCCC/C=C/CCCC(C)CCCC(C)C(=O)N1CCOCC1.
What is the InChIKey of (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one?
The InChIKey is KYHOEILKRHWVMI-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H41NO2/c1-4-5-6-7-8-9-10-11-13-20(2)14-12-15-21(3)22(24)23-16-18-25-19-17-23/h8-9,20-21H,4-7,10-19H2,1-3H3/b9-8+.
What are the key properties of (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one?
(E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one has a molecular weight of 351.58 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6-dimethyl-1-morpholin-4-ylhexadec-10-en-1-one is sourced from PubChem (CID 19855837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).