2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one

C17H26O3 — CID 10540584

IUPAC2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one
SMILESCC(C)(C)C1(C)OC(=O)C=C(CCCC2=CCCC2)O1
InChIInChI=1S/C17H26O3/c1-16(2,3)17(4)19-14(12-15(18)20-17)11-7-10-13-8-5-6-9-13/h8,12H,5-7,9-11H2,1-4H3
InChIKeyWOOIBFLOGXYELR-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.49
Rot. Bonds4

About 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one

2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one (PubChem CID 10540584) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one
PubChem CID10540584
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one
SMILESCC(C)(C)C1(C)OC(=O)C=C(CCCC2=CCCC2)O1
InChIInChI=1S/C17H26O3/c1-16(2,3)17(4)19-14(12-15(18)20-17)11-7-10-13-8-5-6-9-13/h8,12H,5-7,9-11H2,1-4H3
InChIKeyWOOIBFLOGXYELR-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one?
The IUPAC name of 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one (CID 10540584) is 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one?
The canonical SMILES for 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one is CC(C)(C)C1(C)OC(=O)C=C(CCCC2=CCCC2)O1.
What is the InChIKey of 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one?
The InChIKey is WOOIBFLOGXYELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2,3)17(4)19-14(12-15(18)20-17)11-7-10-13-8-5-6-9-13/h8,12H,5-7,9-11H2,1-4H3.
What are the key properties of 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one?
2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one has a molecular weight of 278.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[3-(cyclopenten-1-yl)propyl]-2-methyl-1,3-dioxin-4-one is sourced from PubChem (CID 10540584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).