(4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one

C14H23NO — CID 123478477

IUPAC(4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one
SMILESCN[C@@H](C)C=C[C@@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C14H23NO/c1-10-8-12(16)9-14(3,4)13(10)7-6-11(2)15-5/h6-8,11,13,15H,9H2,1-5H3/t11-,13+/m0/s1
InChIKeyOUPFDCZLHHQJQV-WCQYABFASA-N
MW221.34 g/mol
LogP2.71
Rot. Bonds3

About (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one

(4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one (PubChem CID 123478477) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one
PubChem CID123478477
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one
SMILESCN[C@@H](C)C=C[C@@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C14H23NO/c1-10-8-12(16)9-14(3,4)13(10)7-6-11(2)15-5/h6-8,11,13,15H,9H2,1-5H3/t11-,13+/m0/s1
InChIKeyOUPFDCZLHHQJQV-WCQYABFASA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one (CID 123478477) is (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one is CN[C@@H](C)C=C[C@@H]1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one?
The InChIKey is OUPFDCZLHHQJQV-WCQYABFASA-N. The full InChI is InChI=1S/C14H23NO/c1-10-8-12(16)9-14(3,4)13(10)7-6-11(2)15-5/h6-8,11,13,15H,9H2,1-5H3/t11-,13+/m0/s1.
What are the key properties of (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one?
(4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 123478477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).