3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one

C13H20O3 — CID 10384211

IUPAC3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one
SMILESC=C1C(=O)C(C)=C(CCCCO)C1(C)OC
InChIInChI=1S/C13H20O3/c1-9-11(7-5-6-8-14)13(3,16-4)10(2)12(9)15/h14H,2,5-8H2,1,3-4H3
InChIKeyDFECYHYHZUJPHZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.01
Rot. Bonds5

About 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one

3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one (PubChem CID 10384211) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one
PubChem CID10384211
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one
SMILESC=C1C(=O)C(C)=C(CCCCO)C1(C)OC
InChIInChI=1S/C13H20O3/c1-9-11(7-5-6-8-14)13(3,16-4)10(2)12(9)15/h14H,2,5-8H2,1,3-4H3
InChIKeyDFECYHYHZUJPHZ-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one
CID 155549594
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 132520339
(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 155558868
[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury;2,2,2-trifluoroacetic acid
CID 10052908
[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686255
Penipentenone A
CID 170989702
4-Hydroxy-4-octylcyclopent-2-en-1-one
CID 13767758
7-(3-Methoxy-5-oxocyclopenten-1-yl)-3,3-dimethylheptanoic acid
CID 53914738
2-Ethyl-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
CID 54141356
3-Ethyl-2-(hydroxymethyl)-6-methylcyclohex-2-en-1-one
CID 123771330
4-Hydroxy-5-(5-methoxypentyl)cyclopent-2-en-1-one
CID 139708393
4-Hydroxy-4-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
CID 154214260

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one?
The IUPAC name of 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one (CID 10384211) is 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one.
What is the SMILES notation for 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one?
The canonical SMILES for 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one is C=C1C(=O)C(C)=C(CCCCO)C1(C)OC.
What is the InChIKey of 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one?
The InChIKey is DFECYHYHZUJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-11(7-5-6-8-14)13(3,16-4)10(2)12(9)15/h14H,2,5-8H2,1,3-4H3.
What are the key properties of 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one?
3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one is sourced from PubChem (CID 10384211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).