5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione

C18H27NO2 — CID 154691788

IUPAC5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione
SMILESCC(=C1C(=O)CC(C)(C)CC1=O)/C(C)=C(\C)N1CCCC1
InChIInChI=1S/C18H27NO2/c1-12(14(3)19-8-6-7-9-19)13(2)17-15(20)10-18(4,5)11-16(17)21/h6-11H2,1-5H3/b14-12+
InChIKeyNVTPZRMSKSNXDL-WYMLVPIESA-N
MW289.42 g/mol
LogP3.65
Rot. Bonds2

About 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione

5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione (PubChem CID 154691788) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione
PubChem CID154691788
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione
SMILESCC(=C1C(=O)CC(C)(C)CC1=O)/C(C)=C(\C)N1CCCC1
InChIInChI=1S/C18H27NO2/c1-12(14(3)19-8-6-7-9-19)13(2)17-15(20)10-18(4,5)11-16(17)21/h6-11H2,1-5H3/b14-12+
InChIKeyNVTPZRMSKSNXDL-WYMLVPIESA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione (CID 154691788) is 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione is CC(=C1C(=O)CC(C)(C)CC1=O)/C(C)=C(\C)N1CCCC1.
What is the InChIKey of 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione?
The InChIKey is NVTPZRMSKSNXDL-WYMLVPIESA-N. The full InChI is InChI=1S/C18H27NO2/c1-12(14(3)19-8-6-7-9-19)13(2)17-15(20)10-18(4,5)11-16(17)21/h6-11H2,1-5H3/b14-12+.
What are the key properties of 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione has a molecular weight of 289.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 154691788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).