7-ethoxy-7-methyl-3-methylideneoctan-4-one

C12H22O2 — CID 123429345

IUPAC7-ethoxy-7-methyl-3-methylideneoctan-4-one
SMILESC=C(CC)C(=O)CCC(C)(C)OCC
InChIInChI=1S/C12H22O2/c1-6-10(3)11(13)8-9-12(4,5)14-7-2/h3,6-9H2,1-2,4-5H3
InChIKeyFHBADVUUVVPSFQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.12
Rot. Bonds7

About 7-ethoxy-7-methyl-3-methylideneoctan-4-one

7-ethoxy-7-methyl-3-methylideneoctan-4-one (PubChem CID 123429345) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 7-ethoxy-7-methyl-3-methylideneoctan-4-one.

Molecular Properties

Compound Name7-ethoxy-7-methyl-3-methylideneoctan-4-one
PubChem CID123429345
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name7-ethoxy-7-methyl-3-methylideneoctan-4-one
SMILESC=C(CC)C(=O)CCC(C)(C)OCC
InChIInChI=1S/C12H22O2/c1-6-10(3)11(13)8-9-12(4,5)14-7-2/h3,6-9H2,1-2,4-5H3
InChIKeyFHBADVUUVVPSFQ-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-8-propan-2-yloxyoct-1-en-3-one
CID 58298931
2-Methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one
CID 59943029
(4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one
CID 122545541
(4S)-2,4-dimethyl-5-(oxolan-2-yl)pent-1-en-3-one
CID 122545542
(4S)-2,4-dimethyl-5-[(2R)-oxolan-2-yl]pent-1-en-3-one
CID 122545548
2,5,5-Trimethyl-7-[(2-methylpropan-2-yl)oxy]hept-1-en-3-one
CID 139387369
2-Methyl-5-(oxan-4-yl)pent-1-en-3-one
CID 157267218
7-(3-Ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
CID 174319576
2,7-Dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one
CID 174319624
7-(3-Butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
CID 174319655
3-Methylidene-1-(oxan-4-yl)pentan-1-one
CID 66043838
1-Methoxy-6-methylideneoctan-4-one
CID 66046945

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-7-methyl-3-methylideneoctan-4-one?
The IUPAC name of 7-ethoxy-7-methyl-3-methylideneoctan-4-one (CID 123429345) is 7-ethoxy-7-methyl-3-methylideneoctan-4-one.
What is the SMILES notation for 7-ethoxy-7-methyl-3-methylideneoctan-4-one?
The canonical SMILES for 7-ethoxy-7-methyl-3-methylideneoctan-4-one is C=C(CC)C(=O)CCC(C)(C)OCC.
What is the InChIKey of 7-ethoxy-7-methyl-3-methylideneoctan-4-one?
The InChIKey is FHBADVUUVVPSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-10(3)11(13)8-9-12(4,5)14-7-2/h3,6-9H2,1-2,4-5H3.
What are the key properties of 7-ethoxy-7-methyl-3-methylideneoctan-4-one?
7-ethoxy-7-methyl-3-methylideneoctan-4-one has a molecular weight of 198.31 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-7-methyl-3-methylideneoctan-4-one is sourced from PubChem (CID 123429345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).