2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one

C12H18O3 — CID 15038613

IUPAC2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one
SMILESCC(C)=CCCC1(C)OC(=O)C=C(C)O1
InChIInChI=1S/C12H18O3/c1-9(2)6-5-7-12(4)14-10(3)8-11(13)15-12/h6,8H,5,7H2,1-4H3
InChIKeyHBFSOZQFYCIMQM-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.93
Rot. Bonds3

About 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one

2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one (PubChem CID 15038613) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one
PubChem CID15038613
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one
SMILESCC(C)=CCCC1(C)OC(=O)C=C(C)O1
InChIInChI=1S/C12H18O3/c1-9(2)6-5-7-12(4)14-10(3)8-11(13)15-12/h6,8H,5,7H2,1-4H3
InChIKeyHBFSOZQFYCIMQM-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.93
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
2H-Pyran-2-one, 6-butyl-4-methyl-
CID 12271151
4-Methyl-6-propylpyran-2-one
CID 76315502
4-[(E)-hex-1-enyl]-6-methylpyran-2-one
CID 11389915
4-[(E)-hept-1-enyl]-6-methylpyran-2-one
CID 44323604
6-Methyl-4-pentylpyran-2-one
CID 44344276
(5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one
CID 162907369
6-ethyl-2,2-dimethyl-4H-1,3-dioxin-4-one
CID 10942701
2,2-Dimethyl-6-propyl-1,3-dioxin-4-one
CID 13352900
4,6-Dibutyl-2H-pyran-2-one
CID 71370948
5-(3,7-Dimethylocta-2,6-dienyl)-5-methoxy-4-methylfuran-2-one
CID 78384741
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one
CID 5316332

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one?
The IUPAC name of 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one (CID 15038613) is 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one is CC(C)=CCCC1(C)OC(=O)C=C(C)O1.
What is the InChIKey of 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one?
The InChIKey is HBFSOZQFYCIMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)6-5-7-12(4)14-10(3)8-11(13)15-12/h6,8H,5,7H2,1-4H3.
What are the key properties of 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one?
2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one is sourced from PubChem (CID 15038613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).