3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C23H33NO2 — CID 173274662

IUPAC3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC(C)=CCC(=O)[C@H](C)N
InChIInChI=1S/C23H33NO2/c1-16(8-7-9-17(2)11-13-22(26)19(4)24)10-12-20-18(3)21(25)14-15-23(20,5)6/h7-12,19H,13-15,24H2,1-6H3/t19-/m0/s1
InChIKeyMTGLOHXRSAVDRC-IBGZPJMESA-N
MW355.52 g/mol
LogP5.00
Rot. Bonds7

About 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 173274662) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID173274662
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC(C)=CCC(=O)[C@H](C)N
InChIInChI=1S/C23H33NO2/c1-16(8-7-9-17(2)11-13-22(26)19(4)24)10-12-20-18(3)21(25)14-15-23(20,5)6/h7-12,19H,13-15,24H2,1-6H3/t19-/m0/s1
InChIKeyMTGLOHXRSAVDRC-IBGZPJMESA-N
XLogP5.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 173274662) is 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC(C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC(C)=CCC(=O)[C@H](C)N.
What is the InChIKey of 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is MTGLOHXRSAVDRC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33NO2/c1-16(8-7-9-17(2)11-13-22(26)19(4)24)10-12-20-18(3)21(25)14-15-23(20,5)6/h7-12,19H,13-15,24H2,1-6H3/t19-/m0/s1.
What are the key properties of 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 355.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11S)-11-amino-3,7-dimethyl-10-oxododeca-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 173274662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).