6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal

C13H20O4 — CID 123249896

IUPAC6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal
SMILESCC1=C(CCCCCC=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H20O4/c1-10-11(8-6-4-5-7-9-14)16-13(2,3)17-12(10)15/h9H,4-8H2,1-3H3
InChIKeyHMGHBEQREBSINS-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.72
Rot. Bonds6

About 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal

6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal (PubChem CID 123249896) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal.

Molecular Properties

Compound Name6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal
PubChem CID123249896
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal
SMILESCC1=C(CCCCCC=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H20O4/c1-10-11(8-6-4-5-7-9-14)16-13(2,3)17-12(10)15/h9H,4-8H2,1-3H3
InChIKeyHMGHBEQREBSINS-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 9-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)nonanoate
CID 21775131
2,2-Dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 11344377
Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
(4S)-2-fluoro-4-methoxy-2,4-dimethyl-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal
CID 167096730
Dipropan-2-yl cyclohexene-1,2-dicarboxylate
CID 347763
2-Methyl-3-carboethoxy-1,6-dioxaspiro[4,4]non-2-ene
CID 13101433
2,2-Dimethyl-6-(5-methoxycarbonylpentyl)-4h-1,3-dioxin-4-one
CID 85939851
2-Ethoxycarbonylcyclohexen-1-olate
CID 100929678
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758
Potassium 2-ethoxycarbonylcyclohexen-1-olate
CID 134890034
ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
CID 134932836
Ethyl 2-(methoxymethoxy)cyclopentene-1-carboxylate
CID 134986294

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal?
The IUPAC name of 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal (CID 123249896) is 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal.
What is the SMILES notation for 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal?
The canonical SMILES for 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal is CC1=C(CCCCCC=O)OC(C)(C)OC1=O.
What is the InChIKey of 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal?
The InChIKey is HMGHBEQREBSINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-10-11(8-6-4-5-7-9-14)16-13(2,3)17-12(10)15/h9H,4-8H2,1-3H3.
What are the key properties of 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal?
6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal has a molecular weight of 240.30 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)hexanal is sourced from PubChem (CID 123249896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).