2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione

C12H18O3 — CID 59119217

IUPAC2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione
SMILESC/C=C/C1C(=O)C(C)C(OC)C(=O)C1C
InChIInChI=1S/C12H18O3/c1-5-6-9-7(2)11(14)12(15-4)8(3)10(9)13/h5-9,12H,1-4H3/b6-5+
InChIKeyBSJLVUDKZRHNQP-AATRIKPKSA-N
MW210.27 g/mol
LogP1.62
Rot. Bonds2

About 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione

2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione (PubChem CID 59119217) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione
PubChem CID59119217
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione
SMILESC/C=C/C1C(=O)C(C)C(OC)C(=O)C1C
InChIInChI=1S/C12H18O3/c1-5-6-9-7(2)11(14)12(15-4)8(3)10(9)13/h5-9,12H,1-4H3/b6-5+
InChIKeyBSJLVUDKZRHNQP-AATRIKPKSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxycyclobutane-1,2-dione
CID 52953770
7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20657765
(3S,4S)-3-methoxy-4-methylazetidin-2-one
CID 55302503
(2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one
CID 102586191
5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione
CID 91578160
3-methyl-4-prop-1-enyloxolan-2-one
CID 123677303
(2S,3R,4R)-2-methoxy-3,4-dimethylcyclopentan-1-one
CID 130993525
4-methoxy-3,5-dimethyloxolan-2-one
CID 88984287
(4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one
CID 89099024
(2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one
CID 70005413
(1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
CID 130360569
trans-(2R,4R)-2-methoxy-4-methylcyclobutan-1-one
CID 102057332

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione?
The IUPAC name of 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione (CID 59119217) is 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione.
What is the SMILES notation for 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione?
The canonical SMILES for 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione is C/C=C/C1C(=O)C(C)C(OC)C(=O)C1C.
What is the InChIKey of 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione?
The InChIKey is BSJLVUDKZRHNQP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-6-9-7(2)11(14)12(15-4)8(3)10(9)13/h5-9,12H,1-4H3/b6-5+.
What are the key properties of 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione?
2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione has a molecular weight of 210.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione is sourced from PubChem (CID 59119217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).