2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one

C18H24O4 — CID 10447763

IUPAC2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(O1)C(CCCCC1=CC(=O)CC1)CC2
InChIInChI=1S/C18H24O4/c1-18(2)21-16-13(8-10-15(16)17(20)22-18)6-4-3-5-12-7-9-14(19)11-12/h11,13H,3-10H2,1-2H3
InChIKeyRZDZFCDXIWLDDA-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.81
Rot. Bonds5

About 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one

2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one (PubChem CID 10447763) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
PubChem CID10447763
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(O1)C(CCCCC1=CC(=O)CC1)CC2
InChIInChI=1S/C18H24O4/c1-18(2)21-16-13(8-10-15(16)17(20)22-18)6-4-3-5-12-7-9-14(19)11-12/h11,13H,3-10H2,1-2H3
InChIKeyRZDZFCDXIWLDDA-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
The IUPAC name of 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one (CID 10447763) is 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one is CC1(C)OC(=O)C2=C(O1)C(CCCCC1=CC(=O)CC1)CC2.
What is the InChIKey of 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
The InChIKey is RZDZFCDXIWLDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-18(2)21-16-13(8-10-15(16)17(20)22-18)6-4-3-5-12-7-9-14(19)11-12/h11,13H,3-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one?
2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one has a molecular weight of 304.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[4-(3-oxocyclopenten-1-yl)butyl]-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one is sourced from PubChem (CID 10447763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).