(4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one

C13H18O2 — CID 134977423

IUPAC(4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one
SMILESC=CCCC1=C(O)C(=O)C(=C)[C@@H]1CCC
InChIInChI=1S/C13H18O2/c1-4-6-8-11-10(7-5-2)9(3)12(14)13(11)15/h4,10,15H,1,3,5-8H2,2H3/t10-/m0/s1
InChIKeyKYJREDXRIGQWDK-JTQLQIEISA-N
MW206.28 g/mol
LogP3.32
Rot. Bonds5

About (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one

(4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one (PubChem CID 134977423) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one
PubChem CID134977423
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one
SMILESC=CCCC1=C(O)C(=O)C(=C)[C@@H]1CCC
InChIInChI=1S/C13H18O2/c1-4-6-8-11-10(7-5-2)9(3)12(14)13(11)15/h4,10,15H,1,3,5-8H2,2H3/t10-/m0/s1
InChIKeyKYJREDXRIGQWDK-JTQLQIEISA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
2-Cyclopenten-1-one, 3-ethyl-2-hydroxy-4-methyl-
CID 528698
2-Hydroxy-3-isopropyl-6-methylcyclohex-2-enone
CID 108261
2-(1,5-Dimethyl-4-hexenyl)-3-hydroxy-5-methylbenzo-1,4-quinone
CID 339385
Perezone
CID 92964
Isoperezone
CID 178981
Rigidone
CID 642462
Vce-003
CID 53377584
CID 23646340
CID 23646340
2,5-Dihydroxy-3-nonyl-6-prop-2-enylcyclohexa-2,5-diene-1,4-dione
CID 72195728
2,3-Dihydroxy-5-undecyl-2,5-cyclohexadiene-1,4-dione
CID 137177207
3-Heptyl-2,5-dihydroxy-[1,4]benzoquinone
CID 1715404

Frequently Asked Questions

What is the IUPAC name of (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one?
The IUPAC name of (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one (CID 134977423) is (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one.
What is the SMILES notation for (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one?
The canonical SMILES for (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one is C=CCCC1=C(O)C(=O)C(=C)[C@@H]1CCC.
What is the InChIKey of (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one?
The InChIKey is KYJREDXRIGQWDK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18O2/c1-4-6-8-11-10(7-5-2)9(3)12(14)13(11)15/h4,10,15H,1,3,5-8H2,2H3/t10-/m0/s1.
What are the key properties of (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one?
(4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-but-3-enyl-2-hydroxy-5-methylidene-4-propylcyclopent-2-en-1-one is sourced from PubChem (CID 134977423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).