2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one

C15H24O3 — CID 10514977

IUPAC2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one
SMILESC=C(C)CCCC1=CC(=O)OC(C)(C(C)(C)C)O1
InChIInChI=1S/C15H24O3/c1-11(2)8-7-9-12-10-13(16)18-15(6,17-12)14(3,4)5/h10H,1,7-9H2,2-6H3
InChIKeyZZOAHVSJHSFMEW-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.95
Rot. Bonds4

About 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one

2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one (PubChem CID 10514977) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one
PubChem CID10514977
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one
SMILESC=C(C)CCCC1=CC(=O)OC(C)(C(C)(C)C)O1
InChIInChI=1S/C15H24O3/c1-11(2)8-7-9-12-10-13(16)18-15(6,17-12)14(3,4)5/h10H,1,7-9H2,2-6H3
InChIKeyZZOAHVSJHSFMEW-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
4-Methyl-6-(2,4,4-trimethylpentyl)-2H-pyran-2-one
CID 18970429
6-(3,3-Dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11264626
6-Heptyl-2,2-dimethyl-4h-1,3-dioxin-4-one
CID 85939848
6-Pentyl-4-propylpyran-2-one
CID 164686789
2,6-Dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one
CID 15038613
2,2-Dimethyl-6-pentyl-1,3-dioxin-4-one
CID 14546590
(1-Acetyloxy-3,5,5-trimethylcyclohex-2-en-1-yl) acetate
CID 21565202
(4-Butyl-6-oxopyran-3-yl) ethyl carbonate
CID 21617478
Cyclohexen-1-yl 2-methylbut-2-enoate
CID 57169342
ethyl (2E)-2-(2,2-diacetyloxycyclohexylidene)acetate
CID 69852817
2,2-dimethyl-6-[(E)-oct-2-en-2-yl]-1,3-dioxin-4-one
CID 117715453

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one?
The IUPAC name of 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one (CID 10514977) is 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one?
The canonical SMILES for 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one is C=C(C)CCCC1=CC(=O)OC(C)(C(C)(C)C)O1.
What is the InChIKey of 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one?
The InChIKey is ZZOAHVSJHSFMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(2)8-7-9-12-10-13(16)18-15(6,17-12)14(3,4)5/h10H,1,7-9H2,2-6H3.
What are the key properties of 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one?
2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one has a molecular weight of 252.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one is sourced from PubChem (CID 10514977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).