(3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one

C12H18O4 — CID 10680743

IUPAC(3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one
SMILESCC1C/C(=C\CCC2(C)OCCO2)C(=O)O1
InChIInChI=1S/C12H18O4/c1-9-8-10(11(13)16-9)4-3-5-12(2)14-6-7-15-12/h4,9H,3,5-8H2,1-2H3/b10-4+
InChIKeyBDUWBRFLGDWLKF-ONNFQVAWSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds3

About (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one

(3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one (PubChem CID 10680743) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one
PubChem CID10680743
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one
SMILESCC1C/C(=C\CCC2(C)OCCO2)C(=O)O1
InChIInChI=1S/C12H18O4/c1-9-8-10(11(13)16-9)4-3-5-12(2)14-6-7-15-12/h4,9H,3,5-8H2,1-2H3/b10-4+
InChIKeyBDUWBRFLGDWLKF-ONNFQVAWSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
(3E)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 10023812
Luffarin V
CID 5352112
[(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate
CID 162931870
(3Z,5S)-3-[(4E,8Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 162966329
(3E,5S)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 162966330
(3Z,5R)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 162966331
[(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate
CID 163032058
(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate
CID 5387033
(3E)-5-methyl-3-propylideneoxolan-2-one
CID 10820611

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one?
The IUPAC name of (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one (CID 10680743) is (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one.
What is the SMILES notation for (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one?
The canonical SMILES for (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one is CC1C/C(=C\CCC2(C)OCCO2)C(=O)O1.
What is the InChIKey of (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one?
The InChIKey is BDUWBRFLGDWLKF-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H18O4/c1-9-8-10(11(13)16-9)4-3-5-12(2)14-6-7-15-12/h4,9H,3,5-8H2,1-2H3/b10-4+.
What are the key properties of (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one?
(3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one is sourced from PubChem (CID 10680743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).