5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one

C24H34O6 — CID 159001345

IUPAC5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one
SMILESCCCCCCCCC1COC(=O)OC1.O=C1OCCC(/C=C/c2ccccc2)O1
InChIInChI=1S/C12H12O3.C12H22O3/c13-12-14-9-8-11(15-12)7-6-10-4-2-1-3-5-10;1-2-3-4-5-6-7-8-11-9-14-12(13)15-10-11/h1-7,11H,8-9H2;11H,2-10H2,1H3/b7-6+;
InChIKeyJRJGZPJFUGCPGY-UHDJGPCESA-N
MW418.53 g/mol
LogP6.15
Rot. Bonds9

About 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one

5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one (PubChem CID 159001345) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one.

Molecular Properties

Compound Name5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one
PubChem CID159001345
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one
SMILESCCCCCCCCC1COC(=O)OC1.O=C1OCCC(/C=C/c2ccccc2)O1
InChIInChI=1S/C12H12O3.C12H22O3/c13-12-14-9-8-11(15-12)7-6-10-4-2-1-3-5-10;1-2-3-4-5-6-7-8-11-9-14-12(13)15-10-11/h1-7,11H,8-9H2;11H,2-10H2,1H3/b7-6+;
InChIKeyJRJGZPJFUGCPGY-UHDJGPCESA-N
XLogP6.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane
CID 46229558
5-Methyl-4-phenyl-1,3-dioxane
CID 12669607
[2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 16759103
[(Z,2S,3S,4S,6R)-3,6-diacetyloxy-2,4,6-trimethyl-8-phenyloct-7-enyl] acetate
CID 13414280
(2R,6R)-2-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecane
CID 101500812
(4R,5S)-2,2,5-trimethyl-4-phenyl-1,3-dioxane
CID 10262403
4-Methyl-6-phenyl-1,3-dioxan-2-one
CID 22174264
Benzhydryl ethyl carbonate
CID 53896508
Methyl 5-phenylpent-1-en-3-yl carbonate
CID 71360684
(2-Phenylcyclohexen-1-yl) prop-2-enyl carbonate
CID 101553173
[(2R,3S,6S)-2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 24066858
3-But-3-enoxy-1,2-difluoro-3-octoxy-6-phenylcyclohexa-1,4-diene
CID 69974549

Frequently Asked Questions

What is the IUPAC name of 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one?
The IUPAC name of 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one (CID 159001345) is 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one.
What is the SMILES notation for 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one?
The canonical SMILES for 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one is CCCCCCCCC1COC(=O)OC1.O=C1OCCC(/C=C/c2ccccc2)O1.
What is the InChIKey of 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one?
The InChIKey is JRJGZPJFUGCPGY-UHDJGPCESA-N. The full InChI is InChI=1S/C12H12O3.C12H22O3/c13-12-14-9-8-11(15-12)7-6-10-4-2-1-3-5-10;1-2-3-4-5-6-7-8-11-9-14-12(13)15-10-11/h1-7,11H,8-9H2;11H,2-10H2,1H3/b7-6+;.
What are the key properties of 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one?
5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one has a molecular weight of 418.53 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-1,3-dioxan-2-one;4-[(E)-2-phenylethenyl]-1,3-dioxan-2-one is sourced from PubChem (CID 159001345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).