4-tridecyl-4H-1,3-dioxine

C17H32O2 — CID 15704832

IUPAC4-tridecyl-4H-1,3-dioxine
SMILESCCCCCCCCCCCCCC1C=COCO1
InChIInChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18-16-19-17/h14-15,17H,2-13,16H2,1H3
InChIKeyQLHGCDQRTIZUAT-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.57
Rot. Bonds12

About 4-tridecyl-4H-1,3-dioxine

4-tridecyl-4H-1,3-dioxine (PubChem CID 15704832) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 4-tridecyl-4H-1,3-dioxine.

Molecular Properties

Compound Name4-tridecyl-4H-1,3-dioxine
PubChem CID15704832
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name4-tridecyl-4H-1,3-dioxine
SMILESCCCCCCCCCCCCCC1C=COCO1
InChIInChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18-16-19-17/h14-15,17H,2-13,16H2,1H3
InChIKeyQLHGCDQRTIZUAT-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
tetradecane;undecylcyclopropane
CID 173215670
4-hexylcyclopentene
CID 10487053

Frequently Asked Questions

What is the IUPAC name of 4-tridecyl-4H-1,3-dioxine?
The IUPAC name of 4-tridecyl-4H-1,3-dioxine (CID 15704832) is 4-tridecyl-4H-1,3-dioxine.
What is the SMILES notation for 4-tridecyl-4H-1,3-dioxine?
The canonical SMILES for 4-tridecyl-4H-1,3-dioxine is CCCCCCCCCCCCCC1C=COCO1.
What is the InChIKey of 4-tridecyl-4H-1,3-dioxine?
The InChIKey is QLHGCDQRTIZUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18-16-19-17/h14-15,17H,2-13,16H2,1H3.
What are the key properties of 4-tridecyl-4H-1,3-dioxine?
4-tridecyl-4H-1,3-dioxine has a molecular weight of 268.44 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tridecyl-4H-1,3-dioxine is sourced from PubChem (CID 15704832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).