1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one

C10H16F2O2 — CID 103147143

IUPAC1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one
SMILESC=C(CC)CC(=O)CCOCC(F)F
InChIInChI=1S/C10H16F2O2/c1-3-8(2)6-9(13)4-5-14-7-10(11)12/h10H,2-7H2,1H3
InChIKeyJZKCQSQHPJOCPG-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.58
Rot. Bonds8

About 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one

1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one (PubChem CID 103147143) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one
PubChem CID103147143
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Name1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one
SMILESC=C(CC)CC(=O)CCOCC(F)F
InChIInChI=1S/C10H16F2O2/c1-3-8(2)6-9(13)4-5-14-7-10(11)12/h10H,2-7H2,1H3
InChIKeyJZKCQSQHPJOCPG-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,8-Difluoro-2-[(2-methylpropan-2-yl)oxy]oct-7-en-4-one
CID 140401526
5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
CID 103146804
5-Methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one
CID 103146851
1-(3,4-dihydro-2H-pyran-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146866
1-(2,2,2-Trifluoroethoxy)oct-7-en-3-one
CID 103146988
6-Methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one
CID 103147013
1-(2,2-Difluoroethoxy)-5-methylhex-5-en-3-one
CID 103147075
3-(2,2-difluoroethoxy)-1-(3,4-dihydro-2H-pyran-5-yl)propan-1-one
CID 103147160
1-(2,2-Difluoroethoxy)oct-7-en-3-one
CID 103147323
1-(2,2-Difluoroethoxy)-6-methylhept-6-en-3-one
CID 103147351
1-Methoxy-5-methylideneheptan-3-one
CID 66046234
1-(2-Methoxyethoxy)-5-methylideneheptan-3-one
CID 102927346

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one?
The IUPAC name of 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one (CID 103147143) is 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one?
The canonical SMILES for 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one is C=C(CC)CC(=O)CCOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one?
The InChIKey is JZKCQSQHPJOCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-3-8(2)6-9(13)4-5-14-7-10(11)12/h10H,2-7H2,1H3.
What are the key properties of 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one?
1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one has a molecular weight of 206.23 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-5-methylideneheptan-3-one is sourced from PubChem (CID 103147143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).