2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one

C11H16O4 — CID 13309117

IUPAC2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one
SMILESC=CCCC(=O)CC1OC(C)(C)OC1=O
InChIInChI=1S/C11H16O4/c1-4-5-6-8(12)7-9-10(13)15-11(2,3)14-9/h4,9H,1,5-7H2,2-3H3
InChIKeyXHSZGTOMTOCNHX-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds5

About 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one

2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one (PubChem CID 13309117) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one
PubChem CID13309117
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one
SMILESC=CCCC(=O)CC1OC(C)(C)OC1=O
InChIInChI=1S/C11H16O4/c1-4-5-6-8(12)7-9-10(13)15-11(2,3)14-9/h4,9H,1,5-7H2,2-3H3
InChIKeyXHSZGTOMTOCNHX-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 11128865
Methyl 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 85667171
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
(2-Acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate
CID 58004845
(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl (E)-dec-8-enoate
CID 58004868
(2-Acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate
CID 91405250
Methyl 3-((2S,5S)-5-allyl-4-oxotetrahydrofuran-2-YL)propanoate
CID 117711375
5-Hept-5-enyl-2,2-dimethyl-1,3-dioxolan-4-one
CID 150617159
methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate
CID 10849485
[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11254183

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one?
The IUPAC name of 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one (CID 13309117) is 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one?
The canonical SMILES for 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one is C=CCCC(=O)CC1OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one?
The InChIKey is XHSZGTOMTOCNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-6-8(12)7-9-10(13)15-11(2,3)14-9/h4,9H,1,5-7H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one?
2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one has a molecular weight of 212.24 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-oxohex-5-enyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 13309117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).