2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate

C20H30O2 — CID 159271052

IUPAC2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate
SMILESC#CC#CC#CC#CC#C.C/C=C\CC1=C(C)CCC1=O.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C10H14O.C10H2.H2O.6H2/c1-3-4-5-9-8(2)6-7-10(9)11;1-3-5-7-9-10-8-6-4-2;;;;;;;/h3-4H,5-7H2,1-2H3;1-2H;1H2;6*1H/b4-3-;;;;;;;;
InChIKeyDSYOCEWMLSZZQS-PHDLFUHSSA-N
MW302.46 g/mol
LogP3.55
Rot. Bonds2

About 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate

2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate (PubChem CID 159271052) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate
PubChem CID159271052
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate
SMILESC#CC#CC#CC#CC#C.C/C=C\CC1=C(C)CCC1=O.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C10H14O.C10H2.H2O.6H2/c1-3-4-5-9-8(2)6-7-10(9)11;1-3-5-7-9-10-8-6-4-2;;;;;;;/h3-4H,5-7H2,1-2H3;1-2H;1H2;6*1H/b4-3-;;;;;;;;
InChIKeyDSYOCEWMLSZZQS-PHDLFUHSSA-N
XLogP3.55
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate 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 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate?
The IUPAC name of 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate (CID 159271052) is 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate.
What is the SMILES notation for 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate?
The canonical SMILES for 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate is C#CC#CC#CC#CC#C.C/C=C\CC1=C(C)CCC1=O.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate?
The InChIKey is DSYOCEWMLSZZQS-PHDLFUHSSA-N. The full InChI is InChI=1S/C10H14O.C10H2.H2O.6H2/c1-3-4-5-9-8(2)6-7-10(9)11;1-3-5-7-9-10-8-6-4-2;;;;;;;/h3-4H,5-7H2,1-2H3;1-2H;1H2;6*1H/b4-3-;;;;;;;;.
What are the key properties of 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate?
2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate has a molecular weight of 302.46 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate is sourced from PubChem (CID 159271052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).