3-hept-6-enyl-1,4-dioxane-2,5-dione

C11H16O4 — CID 69465598

IUPAC3-hept-6-enyl-1,4-dioxane-2,5-dione
SMILESC=CCCCCCC1OC(=O)COC1=O
InChIInChI=1S/C11H16O4/c1-2-3-4-5-6-7-9-11(13)14-8-10(12)15-9/h2,9H,1,3-8H2
InChIKeyMPSNCJIQWFANBW-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds6

About 3-hept-6-enyl-1,4-dioxane-2,5-dione

3-hept-6-enyl-1,4-dioxane-2,5-dione (PubChem CID 69465598) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-hept-6-enyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-hept-6-enyl-1,4-dioxane-2,5-dione
PubChem CID69465598
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-hept-6-enyl-1,4-dioxane-2,5-dione
SMILESC=CCCCCCC1OC(=O)COC1=O
InChIInChI=1S/C11H16O4/c1-2-3-4-5-6-7-9-11(13)14-8-10(12)15-9/h2,9H,1,3-8H2
InChIKeyMPSNCJIQWFANBW-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sodium 2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl oleate
CID 23684574
9-Decen-5-olide
CID 21885377
[(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate
CID 163040310
Methoxy ethyl oleate
CID 88460538
2-Undec-10-enoyloxypropyl undec-10-enoate
CID 21434284
[(2S)-2-dec-9-enoyloxypropyl] dodecanoate
CID 145714294
[(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate
CID 163410229
Ethyl 3-dec-9-enyloxirane-2-carboxylate
CID 12060820
cis-Octadec-9-enoic acid 1-methoxycarbonyl-ethyl ester
CID 129658400
Butyl 2-oleoyloxypropionate
CID 129659176
2-Oleoyloxy-propionic acid ethyl ester
CID 129659419
Methyl 11-dioxanyl-9-undecenoate
CID 129726275

Frequently Asked Questions

What is the IUPAC name of 3-hept-6-enyl-1,4-dioxane-2,5-dione?
The IUPAC name of 3-hept-6-enyl-1,4-dioxane-2,5-dione (CID 69465598) is 3-hept-6-enyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-hept-6-enyl-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-hept-6-enyl-1,4-dioxane-2,5-dione is C=CCCCCCC1OC(=O)COC1=O.
What is the InChIKey of 3-hept-6-enyl-1,4-dioxane-2,5-dione?
The InChIKey is MPSNCJIQWFANBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-4-5-6-7-9-11(13)14-8-10(12)15-9/h2,9H,1,3-8H2.
What are the key properties of 3-hept-6-enyl-1,4-dioxane-2,5-dione?
3-hept-6-enyl-1,4-dioxane-2,5-dione has a molecular weight of 212.24 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-6-enyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 69465598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).