5-ethoxy-2,7-dimethyloct-7-en-4-one

C12H22O2 — CID 59143670

IUPAC5-ethoxy-2,7-dimethyloct-7-en-4-one
SMILESC=C(C)CC(OCC)C(=O)CC(C)C
InChIInChI=1S/C12H22O2/c1-6-14-12(8-10(4)5)11(13)7-9(2)3/h9,12H,4,6-8H2,1-3,5H3
InChIKeyVRJLNBHAMCGSNB-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds7

About 5-ethoxy-2,7-dimethyloct-7-en-4-one

5-ethoxy-2,7-dimethyloct-7-en-4-one (PubChem CID 59143670) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-ethoxy-2,7-dimethyloct-7-en-4-one.

Molecular Properties

Compound Name5-ethoxy-2,7-dimethyloct-7-en-4-one
PubChem CID59143670
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-ethoxy-2,7-dimethyloct-7-en-4-one
SMILESC=C(C)CC(OCC)C(=O)CC(C)C
InChIInChI=1S/C12H22O2/c1-6-14-12(8-10(4)5)11(13)7-9(2)3/h9,12H,4,6-8H2,1-3,5H3
InChIKeyVRJLNBHAMCGSNB-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(Cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one
CID 59143498
5-(Cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one
CID 59143536
5-Ethoxy-2,2,7-trimethyloct-7-en-4-one
CID 59143545
2,7-Dimethyl-5-propoxyoct-7-en-4-one
CID 59143578
2,7-Dimethyl-5-prop-2-enoxyoct-7-en-4-one
CID 59143594
5-(Cyclopropylmethoxy)-2,7-dimethyloct-7-en-4-one
CID 59143605
2,2,7-Trimethyl-5-propoxyoct-7-en-4-one
CID 59143607
2,2,7-Trimethyl-5-prop-2-enoxyoct-7-en-4-one
CID 59143620
5-(Cyclopentylmethoxy)-2,7-dimethyloct-7-en-4-one
CID 59143683
1-(2,6-Dimethylcyclohexa-2,5-dien-1-yl)-1-methoxypentan-2-one
CID 67427447
1-Methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one
CID 67440059
6-Methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one
CID 90785265

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2,7-dimethyloct-7-en-4-one?
The IUPAC name of 5-ethoxy-2,7-dimethyloct-7-en-4-one (CID 59143670) is 5-ethoxy-2,7-dimethyloct-7-en-4-one.
What is the SMILES notation for 5-ethoxy-2,7-dimethyloct-7-en-4-one?
The canonical SMILES for 5-ethoxy-2,7-dimethyloct-7-en-4-one is C=C(C)CC(OCC)C(=O)CC(C)C.
What is the InChIKey of 5-ethoxy-2,7-dimethyloct-7-en-4-one?
The InChIKey is VRJLNBHAMCGSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-14-12(8-10(4)5)11(13)7-9(2)3/h9,12H,4,6-8H2,1-3,5H3.
What are the key properties of 5-ethoxy-2,7-dimethyloct-7-en-4-one?
5-ethoxy-2,7-dimethyloct-7-en-4-one has a molecular weight of 198.31 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2,7-dimethyloct-7-en-4-one is sourced from PubChem (CID 59143670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).