[1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate

C13H22O4 — CID 14173485

IUPAC[1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate
SMILESC=C(CC)C(CCC1OCCCO1)OC(C)=O
InChIInChI=1S/C13H22O4/c1-4-10(2)12(17-11(3)14)6-7-13-15-8-5-9-16-13/h12-13H,2,4-9H2,1,3H3
InChIKeyZSPRVFOYKAVHKZ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds6

About [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate

[1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate (PubChem CID 14173485) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate.

Molecular Properties

Compound Name[1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate
PubChem CID14173485
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate
SMILESC=C(CC)C(CCC1OCCCO1)OC(C)=O
InChIInChI=1S/C13H22O4/c1-4-10(2)12(17-11(3)14)6-7-13-15-8-5-9-16-13/h12-13H,2,4-9H2,1,3H3
InChIKeyZSPRVFOYKAVHKZ-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(1,3-Dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate
CID 14173484
[(2S,4S)-2-(methoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 101234062
8-(Oxan-2-yloxy)oct-1-en-3-yl acetate
CID 11011066
[(3R)-8-(oxan-2-yloxy)oct-1-en-3-yl] acetate
CID 11807766
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 44544535
[(3R,5R)-2-acetyloxy-5-ethyl-4-methylideneoxolan-3-yl] acetate
CID 69949936
[(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate
CID 70451074
[(4R,6R)-2,3-diacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 132120385
[(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 134578071
4-Hexyl-5-methylidene-2-pentyl-1,3-dioxane
CID 174895666
4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate
CID 10800206
[(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 10808298

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate?
The IUPAC name of [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate (CID 14173485) is [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate.
What is the SMILES notation for [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate?
The canonical SMILES for [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate is C=C(CC)C(CCC1OCCCO1)OC(C)=O.
What is the InChIKey of [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate?
The InChIKey is ZSPRVFOYKAVHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-10(2)12(17-11(3)14)6-7-13-15-8-5-9-16-13/h12-13H,2,4-9H2,1,3H3.
What are the key properties of [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate?
[1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dioxan-2-yl)-4-methylidenehexan-3-yl] acetate is sourced from PubChem (CID 14173485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).