2,5-dimethyl-6-prop-2-enyloxan-3-one

C10H16O2 — CID 123575713

IUPAC2,5-dimethyl-6-prop-2-enyloxan-3-one
SMILESC=CCC1OC(C)C(=O)CC1C
InChIInChI=1S/C10H16O2/c1-4-5-10-7(2)6-9(11)8(3)12-10/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeyAODHWRUPUQJSBM-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds2

About 2,5-dimethyl-6-prop-2-enyloxan-3-one

2,5-dimethyl-6-prop-2-enyloxan-3-one (PubChem CID 123575713) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,5-dimethyl-6-prop-2-enyloxan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-6-prop-2-enyloxan-3-one
PubChem CID123575713
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2,5-dimethyl-6-prop-2-enyloxan-3-one
SMILESC=CCC1OC(C)C(=O)CC1C
InChIInChI=1S/C10H16O2/c1-4-5-10-7(2)6-9(11)8(3)12-10/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeyAODHWRUPUQJSBM-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
(2S,6S)-6-methyl-2-prop-2-enyloxan-3-one
CID 101762666
(2R,6S)-6-methyl-2-prop-2-enyloxan-3-one
CID 101762669
5-(2-Methylpropyl)-2-prop-2-enyloxolan-3-one
CID 135042256
1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone
CID 59138401
4-(pent-4-enyl)-dihydro-2H-pyran-3(4H)-one
CID 66577520
1-(Cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one
CID 67371113
1-Cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one
CID 67419065
1-Methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one
CID 67419314
1-Cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one
CID 67419890
6,6-Bis(prop-2-enyl)oxan-3-one
CID 68495352
Methyl 2-(2-prop-2-enyloxan-3-yl)acetate
CID 69747554

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-prop-2-enyloxan-3-one?
The IUPAC name of 2,5-dimethyl-6-prop-2-enyloxan-3-one (CID 123575713) is 2,5-dimethyl-6-prop-2-enyloxan-3-one.
What is the SMILES notation for 2,5-dimethyl-6-prop-2-enyloxan-3-one?
The canonical SMILES for 2,5-dimethyl-6-prop-2-enyloxan-3-one is C=CCC1OC(C)C(=O)CC1C.
What is the InChIKey of 2,5-dimethyl-6-prop-2-enyloxan-3-one?
The InChIKey is AODHWRUPUQJSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-10-7(2)6-9(11)8(3)12-10/h4,7-8,10H,1,5-6H2,2-3H3.
What are the key properties of 2,5-dimethyl-6-prop-2-enyloxan-3-one?
2,5-dimethyl-6-prop-2-enyloxan-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-prop-2-enyloxan-3-one is sourced from PubChem (CID 123575713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).