3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one

C15H22O3 — CID 11357146

IUPAC3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one
SMILESCCCCC1=CC(=O)CC1(OC)C1=CCCCO1
InChIInChI=1S/C15H22O3/c1-3-4-7-12-10-13(16)11-15(12,17-2)14-8-5-6-9-18-14/h8,10H,3-7,9,11H2,1-2H3
InChIKeyRIMXADAJSUNEGX-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.16
Rot. Bonds5

About 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one

3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one (PubChem CID 11357146) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one
PubChem CID11357146
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one
SMILESCCCCC1=CC(=O)CC1(OC)C1=CCCCO1
InChIInChI=1S/C15H22O3/c1-3-4-7-12-10-13(16)11-15(12,17-2)14-8-5-6-9-18-14/h8,10H,3-7,9,11H2,1-2H3
InChIKeyRIMXADAJSUNEGX-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one
CID 134966055
4-Butyl-3,4-dimethoxy-2-methylcyclohex-2-en-1-one
CID 134987524
3,4-Diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one
CID 11128731
(1S,5R)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11528575
(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507136
7-Methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 72996069
(11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one
CID 70807253
8-Methyl-6-propyl-2,3,5,6-tetrahydrochromen-4-one
CID 166655525
1-(2,2-Dimethylpyran-3-yl)octan-1-one
CID 174926572
3,4-Diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one?
The IUPAC name of 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one (CID 11357146) is 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one.
What is the SMILES notation for 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one?
The canonical SMILES for 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one is CCCCC1=CC(=O)CC1(OC)C1=CCCCO1.
What is the InChIKey of 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one?
The InChIKey is RIMXADAJSUNEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-7-12-10-13(16)11-15(12,17-2)14-8-5-6-9-18-14/h8,10H,3-7,9,11H2,1-2H3.
What are the key properties of 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one?
3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one is sourced from PubChem (CID 11357146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).