4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine

C24H33NO — CID 146437950

IUPAC4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine
SMILESC=C/C(CC)=C(C)\C(=C/C)c1cccc(/C=C/CN2CCOCC2)c1C
InChIInChI=1S/C24H33NO/c1-6-21(7-2)19(4)23(8-3)24-13-9-11-22(20(24)5)12-10-14-25-15-17-26-18-16-25/h6,8-13H,1,7,14-18H2,2-5H3/b12-10+,21-19+,23-8+
InChIKeyOICUNSDPRNVDHA-WYTMHFMDSA-N
MW351.53 g/mol
LogP5.66
Rot. Bonds7

About 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine

4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine (PubChem CID 146437950) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine.

Molecular Properties

Compound Name4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine
PubChem CID146437950
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine
SMILESC=C/C(CC)=C(C)\C(=C/C)c1cccc(/C=C/CN2CCOCC2)c1C
InChIInChI=1S/C24H33NO/c1-6-21(7-2)19(4)23(8-3)24-13-9-11-22(20(24)5)12-10-14-25-15-17-26-18-16-25/h6,8-13H,1,7,14-18H2,2-5H3/b12-10+,21-19+,23-8+
InChIKeyOICUNSDPRNVDHA-WYTMHFMDSA-N
XLogP5.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine?
The IUPAC name of 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine (CID 146437950) is 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine.
What is the SMILES notation for 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine?
The canonical SMILES for 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine is C=C/C(CC)=C(C)\C(=C/C)c1cccc(/C=C/CN2CCOCC2)c1C.
What is the InChIKey of 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine?
The InChIKey is OICUNSDPRNVDHA-WYTMHFMDSA-N. The full InChI is InChI=1S/C24H33NO/c1-6-21(7-2)19(4)23(8-3)24-13-9-11-22(20(24)5)12-10-14-25-15-17-26-18-16-25/h6,8-13H,1,7,14-18H2,2-5H3/b12-10+,21-19+,23-8+.
What are the key properties of 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine?
4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine has a molecular weight of 351.53 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-[(2E,4Z)-5-ethyl-4-methylhepta-2,4,6-trien-3-yl]-2-methylphenyl]prop-2-enyl]morpholine is sourced from PubChem (CID 146437950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).