2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione

C11H16O4 — CID 139694646

IUPAC2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(CCCCC)OC1=O
InChIInChI=1S/C11H16O4/c1-4-5-6-7-11(3)14-9(12)8(2)10(13)15-11/h2,4-7H2,1,3H3
InChIKeyOYLCGHXTPDSHAP-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.94
Rot. Bonds4

About 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione

2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione (PubChem CID 139694646) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
PubChem CID139694646
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(CCCCC)OC1=O
InChIInChI=1S/C11H16O4/c1-4-5-6-7-11(3)14-9(12)8(2)10(13)15-11/h2,4-7H2,1,3H3
InChIKeyOYLCGHXTPDSHAP-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
CID 144916102
5-methylidene-2,2-dipentyl-1,3-dioxane-4,6-dione
CID 139694653
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
2-methyl-2-octylthieno[3,4-d][1,3]dioxole
CID 141058651
(5R)-3,4,5-trimethyl-5-pentylfuran-2-one
CID 102465810
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
5-hexyl-3,5-dimethylfuran-2-one
CID 11106283
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
2-methyl-5-methylidene-2-propan-2-yl-1,3-dioxane-4,6-dione
CID 139694656
3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
CID 123140797

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione (CID 139694646) is 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione is C=C1C(=O)OC(C)(CCCCC)OC1=O.
What is the InChIKey of 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione?
The InChIKey is OYLCGHXTPDSHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-6-7-11(3)14-9(12)8(2)10(13)15-11/h2,4-7H2,1,3H3.
What are the key properties of 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione?
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione has a molecular weight of 212.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 139694646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).