3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione

C9H12O3 — CID 14636614

IUPAC3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
SMILESC=CCC1(C)C(=O)OC(C)C1=O
InChIInChI=1S/C9H12O3/c1-4-5-9(3)7(10)6(2)12-8(9)11/h4,6H,1,5H2,2-3H3
InChIKeyLMMSIMSMHJMPTC-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione

3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione (PubChem CID 14636614) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione.

Molecular Properties

Compound Name3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
PubChem CID14636614
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
SMILESC=CCC1(C)C(=O)OC(C)C1=O
InChIInChI=1S/C9H12O3/c1-4-5-9(3)7(10)6(2)12-8(9)11/h4,6H,1,5H2,2-3H3
InChIKeyLMMSIMSMHJMPTC-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
CID 14636621
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618
3,3,5-trimethyloxolane-2,4-dione
CID 13439661
(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one
CID 130831875
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
5,5-bis(prop-2-enyl)-1,3-dioxan-2-one
CID 54525893
(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
CID 102163320
3-methyl-5,5-bis(prop-2-enyl)oxolan-2-one
CID 11182979
(1S,4aR,8aS)-1,4a,7,7-tetramethyl-3,3-bis(prop-2-enyl)-1,4,5,6,8,8a-hexahydronaphthalen-2-one
CID 9437167
(3-methyl-2-phenyl-3-prop-2-enylcyclopropen-1-yl)benzene
CID 12584652
4-ethenyl-4,5-dimethyl-1,3-dioxolan-2-one
CID 66865740
(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one
CID 11402622

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione?
The IUPAC name of 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione (CID 14636614) is 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione.
What is the SMILES notation for 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione?
The canonical SMILES for 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione is C=CCC1(C)C(=O)OC(C)C1=O.
What is the InChIKey of 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione?
The InChIKey is LMMSIMSMHJMPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-5-9(3)7(10)6(2)12-8(9)11/h4,6H,1,5H2,2-3H3.
What are the key properties of 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione?
3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione is sourced from PubChem (CID 14636614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).