3-hexyl-4-methylideneoxolane-2,5-dione

C11H16O3 — CID 156581153

IUPAC3-hexyl-4-methylideneoxolane-2,5-dione
SMILESC=C1C(=O)OC(=O)C1CCCCCC
InChIInChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h9H,2-7H2,1H3
InChIKeyRQHWISSQTBJTCQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.21
Rot. Bonds5

About 3-hexyl-4-methylideneoxolane-2,5-dione

3-hexyl-4-methylideneoxolane-2,5-dione (PubChem CID 156581153) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-hexyl-4-methylideneoxolane-2,5-dione.

Molecular Properties

Compound Name3-hexyl-4-methylideneoxolane-2,5-dione
PubChem CID156581153
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-hexyl-4-methylideneoxolane-2,5-dione
SMILESC=C1C(=O)OC(=O)C1CCCCCC
InChIInChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h9H,2-7H2,1H3
InChIKeyRQHWISSQTBJTCQ-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-nonyloxetane-2,4-dione
CID 87532887
3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one
CID 15543743
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
4-methylidene-3-octylisochromen-1-one
CID 10826080
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
4-heptyl-1,3-oxazolidine-2,5-dione
CID 102249134
(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
CID 122606318
4-hexyl-6-methylidene-1,3-dioxan-2-one
CID 89424996
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-methylideneoxolane-2,5-dione?
The IUPAC name of 3-hexyl-4-methylideneoxolane-2,5-dione (CID 156581153) is 3-hexyl-4-methylideneoxolane-2,5-dione.
What is the SMILES notation for 3-hexyl-4-methylideneoxolane-2,5-dione?
The canonical SMILES for 3-hexyl-4-methylideneoxolane-2,5-dione is C=C1C(=O)OC(=O)C1CCCCCC.
What is the InChIKey of 3-hexyl-4-methylideneoxolane-2,5-dione?
The InChIKey is RQHWISSQTBJTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h9H,2-7H2,1H3.
What are the key properties of 3-hexyl-4-methylideneoxolane-2,5-dione?
3-hexyl-4-methylideneoxolane-2,5-dione has a molecular weight of 196.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-methylideneoxolane-2,5-dione is sourced from PubChem (CID 156581153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).