(Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one

C10H16F2O2 — CID 176751566

IUPAC(Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one
SMILESCCC(C)(CC)/C(O)=C/C(=O)C(F)F
InChIInChI=1S/C10H16F2O2/c1-4-10(3,5-2)8(14)6-7(13)9(11)12/h6,9,14H,4-5H2,1-3H3/b8-6-
InChIKeyYLGRMVHMZCFNGZ-VURMDHGXSA-N
MW206.23 g/mol
LogP3.09
Rot. Bonds5

About (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one

(Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one (PubChem CID 176751566) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one.

Molecular Properties

Compound Name(Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one
PubChem CID176751566
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Name(Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one
SMILESCCC(C)(CC)/C(O)=C/C(=O)C(F)F
InChIInChI=1S/C10H16F2O2/c1-4-10(3,5-2)8(14)6-7(13)9(11)12/h6,9,14H,4-5H2,1-3H3/b8-6-
InChIKeyYLGRMVHMZCFNGZ-VURMDHGXSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one?
The IUPAC name of (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one (CID 176751566) is (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one.
What is the SMILES notation for (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one?
The canonical SMILES for (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one is CCC(C)(CC)/C(O)=C/C(=O)C(F)F.
What is the InChIKey of (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one?
The InChIKey is YLGRMVHMZCFNGZ-VURMDHGXSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-4-10(3,5-2)8(14)6-7(13)9(11)12/h6,9,14H,4-5H2,1-3H3/b8-6-.
What are the key properties of (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one?
(Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one has a molecular weight of 206.23 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one is sourced from PubChem (CID 176751566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).