2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one

C14H24O3 — CID 14739291

IUPAC2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one
SMILESCCCCCC1=C(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C14H24O3/c1-6-7-8-9-11-10(2)16-13(14(3,4)5)17-12(11)15/h13H,6-9H2,1-5H3
InChIKeyHPMQKXWOIFXERY-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.79
Rot. Bonds4

About 2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one

2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one (PubChem CID 14739291) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one
PubChem CID14739291
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one
SMILESCCCCCC1=C(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C14H24O3/c1-6-7-8-9-11-10(2)16-13(14(3,4)5)17-12(11)15/h13H,6-9H2,1-5H3
InChIKeyHPMQKXWOIFXERY-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.79
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

2,2-Dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 11344377
Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
2-ethyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 54249415
2-Ethoxycarbonylcyclohexen-1-olate
CID 100929678
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758
Potassium 2-ethoxycarbonylcyclohexen-1-olate
CID 134890034
2-methyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 134919691
ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
CID 134932836
Ethyl 2-(methoxymethoxy)cyclopentene-1-carboxylate
CID 134986294
Ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate
CID 135040257
Ethyl 5-tert-butyl-2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 301506
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 573789

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one?
The IUPAC name of 2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one (CID 14739291) is 2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one?
The canonical SMILES for 2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one is CCCCCC1=C(C)OC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one?
The InChIKey is HPMQKXWOIFXERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-7-8-9-11-10(2)16-13(14(3,4)5)17-12(11)15/h13H,6-9H2,1-5H3.
What are the key properties of 2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one?
2-tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one has a molecular weight of 240.34 g/mol, XLogP of 3.79, 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-methyl-5-pentyl-1,3-dioxin-4-one is sourced from PubChem (CID 14739291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).