3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one

C13H20O3 — CID 134963564

IUPAC3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one
SMILESO=C1C=C(CCCCC2OCCCO2)CC1
InChIInChI=1S/C13H20O3/c14-12-7-6-11(10-12)4-1-2-5-13-15-8-3-9-16-13/h10,13H,1-9H2
InChIKeyHKXIISYRCLHGSR-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.60
Rot. Bonds5

About 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one

3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one (PubChem CID 134963564) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one
PubChem CID134963564
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one
SMILESO=C1C=C(CCCCC2OCCCO2)CC1
InChIInChI=1S/C13H20O3/c14-12-7-6-11(10-12)4-1-2-5-13-15-8-3-9-16-13/h10,13H,1-9H2
InChIKeyHKXIISYRCLHGSR-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(Oxan-2-yloxy)butyl]cyclohex-2-en-1-one
CID 135025098
3-[2-(1,3-Dioxan-2-yl)ethyl]-2-cyclohexen-1-one
CID 11310340
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohex-3-en-1-one
CID 13396914
(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 24776730
3-[4-(Oxan-2-yloxy)pentyl]cyclohex-2-en-1-one
CID 10730486
3-[6-(Oxan-2-yloxy)hexyl]cyclohex-2-en-1-one
CID 10779149
3-[3-(1,3-Dioxolan-2-yl)propyl]cyclohex-2-en-1-one
CID 12210045
2-(3,3-Diethoxypropyl)cyclohex-2-en-1-one
CID 85749063
3-(2-(1,3-Dioxolan-2-yl)ethyl)cyclohex-2-en-1-one
CID 10921454
2-[7-[(Tetrahydro-2h-pyran-2-yl)oxy]heptyl]-2-cyclopenten-1-one
CID 21325442
Oxan-2-yl 7-(5-oxocyclopenten-1-yl)heptanoate
CID 21521682
Oxan-2-yl 8-(5-oxocyclopenten-1-yl)octanoate
CID 21521699

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one?
The IUPAC name of 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one (CID 134963564) is 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one is O=C1C=C(CCCCC2OCCCO2)CC1.
What is the InChIKey of 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one?
The InChIKey is HKXIISYRCLHGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c14-12-7-6-11(10-12)4-1-2-5-13-15-8-3-9-16-13/h10,13H,1-9H2.
What are the key properties of 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one?
3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxan-2-yl)butyl]cyclopent-2-en-1-one is sourced from PubChem (CID 134963564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).