2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one

C16H28O3 — CID 23249723

IUPAC2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one
SMILESCC(C)=CCCC(=O)C(C)(C)C1CCOC(C)(C)O1
InChIInChI=1S/C16H28O3/c1-12(2)8-7-9-13(17)15(3,4)14-10-11-18-16(5,6)19-14/h8,14H,7,9-11H2,1-6H3
InChIKeyDBHUEFRTBQKBKD-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.87
Rot. Bonds5

About 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one

2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one (PubChem CID 23249723) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one
PubChem CID23249723
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one
SMILESCC(C)=CCCC(=O)C(C)(C)C1CCOC(C)(C)O1
InChIInChI=1S/C16H28O3/c1-12(2)8-7-9-13(17)15(3,4)14-10-11-18-16(5,6)19-14/h8,14H,7,9-11H2,1-6H3
InChIKeyDBHUEFRTBQKBKD-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(2-methyl-3-oxo-hept-6-en-2-yl)-2,2-dimethyl-[1,3]dioxane
CID 10171428
(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 23630430
(E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hept-5-en-2-one
CID 21590991
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one
CID 11401883
2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methyloct-6-en-3-one
CID 69989954
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyloct-7-en-3-one
CID 69990484
2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylhept-6-en-3-one
CID 69990996
(E)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyloct-6-en-3-one
CID 69991008
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyloct-6-en-3-one
CID 69991010
2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methyloct-7-en-3-one
CID 69991374
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylhept-6-en-3-one
CID 69991389
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylhex-5-en-3-one
CID 69991406

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one (CID 23249723) is 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one is CC(C)=CCCC(=O)C(C)(C)C1CCOC(C)(C)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one?
The InChIKey is DBHUEFRTBQKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-12(2)8-7-9-13(17)15(3,4)14-10-11-18-16(5,6)19-14/h8,14H,7,9-11H2,1-6H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one?
2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one has a molecular weight of 268.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one is sourced from PubChem (CID 23249723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).