(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one

C12H20O3 — CID 141103502

IUPAC(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one
SMILESC=C(CC)C(COC)(OC)C(=O)/C=C/C
InChIInChI=1S/C12H20O3/c1-6-8-11(13)12(15-5,9-14-4)10(3)7-2/h6,8H,3,7,9H2,1-2,4-5H3/b8-6+
InChIKeyMOEHXZBHHGNHDU-SOFGYWHQSA-N
MW212.29 g/mol
LogP2.13
Rot. Bonds7

About (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one

(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one (PubChem CID 141103502) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one.

Molecular Properties

Compound Name(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one
PubChem CID141103502
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one
SMILESC=C(CC)C(COC)(OC)C(=O)/C=C/C
InChIInChI=1S/C12H20O3/c1-6-8-11(13)12(15-5,9-14-4)10(3)7-2/h6,8H,3,7,9H2,1-2,4-5H3/b8-6+
InChIKeyMOEHXZBHHGNHDU-SOFGYWHQSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-N-ethyl-N-(3-methoxyprop-1-en-2-yl)but-2-enamide
CID 172614344
1-hydroxyethenyl (E)-but-2-enoate
CID 141389203
2,3,3-trimethylhexan-2-yl (E)-but-2-enoate
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chloromethane;prop-2-enyl propanoate
CID 174815872
4-methoxy-5-methylhepta-2,4-diene
CID 91556490
[(3E)-hepta-1,3-dien-2-yl] 2,2-dimethylpropanoate
CID 102405006
[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate
CID 118422055
ethane;methoxyethane;(3Z,5Z)-4-methylhepta-1,3,5-triene
CID 142066617
dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate
CID 88960808

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one?
The IUPAC name of (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one (CID 141103502) is (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one.
What is the SMILES notation for (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one?
The canonical SMILES for (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one is C=C(CC)C(COC)(OC)C(=O)/C=C/C.
What is the InChIKey of (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one?
The InChIKey is MOEHXZBHHGNHDU-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-8-11(13)12(15-5,9-14-4)10(3)7-2/h6,8H,3,7,9H2,1-2,4-5H3/b8-6+.
What are the key properties of (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one?
(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one has a molecular weight of 212.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one is sourced from PubChem (CID 141103502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).