(E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one

C11H20O3 — CID 100934483

IUPAC(E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one
SMILESCOCOC(C)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-9(14-8-13-5)6-7-10(12)11(2,3)4/h6-7,9H,8H2,1-5H3/b7-6+
InChIKeySONOVWUGJCHZLL-VOTSOKGWSA-N
MW200.28 g/mol
LogP2.17
Rot. Bonds5

About (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one

(E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one (PubChem CID 100934483) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one
PubChem CID100934483
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one
SMILESCOCOC(C)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-9(14-8-13-5)6-7-10(12)11(2,3)4/h6-7,9H,8H2,1-5H3/b7-6+
InChIKeySONOVWUGJCHZLL-VOTSOKGWSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 130038234
(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 10702067
(2S)-2-(methoxymethoxy)propanal
CID 10898701
(E,4S)-4-(methoxymethoxy)pent-2-en-1-ol
CID 11205834
(2R)-2-(methoxymethoxy)propanoic acid
CID 10844423
methoxymethyl (2S)-2-(methoxymethoxy)propanoate
CID 71444990
methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate
CID 42643087
(4E,6E,8E)-2,2,11-trimethyldodeca-4,6,8-trien-3-one
CID 58017756
1-hydroxy-4,4-dimethylpent-1-en-3-one
CID 40507364
(3R)-3-(methoxymethoxy)butanoic acid
CID 10487007
lithium 3-(methoxymethoxy)but-1-ene
CID 177418718
(E)-2,2-dimethylhept-4-en-3-one
CID 12757137

Frequently Asked Questions

What is the IUPAC name of (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one?
The IUPAC name of (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one (CID 100934483) is (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one.
What is the SMILES notation for (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one?
The canonical SMILES for (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one is COCOC(C)/C=C/C(=O)C(C)(C)C.
What is the InChIKey of (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one?
The InChIKey is SONOVWUGJCHZLL-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(14-8-13-5)6-7-10(12)11(2,3)4/h6-7,9H,8H2,1-5H3/b7-6+.
What are the key properties of (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one?
(E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one has a molecular weight of 200.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one is sourced from PubChem (CID 100934483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).