(Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one

C13H24O2 — CID 155277511

IUPAC(Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one
SMILESCCC(CC)C(=O)/C(C)=C(\O)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-10(8-2)11(14)9(3)12(15)13(4,5)6/h10,15H,7-8H2,1-6H3/b12-9-
InChIKeyGOCUEOPYVWJOFK-XFXZXTDPSA-N
MW212.33 g/mol
LogP3.87
Rot. Bonds4

About (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one

(Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one (PubChem CID 155277511) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one.

Molecular Properties

Compound Name(Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one
PubChem CID155277511
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one
SMILESCCC(CC)C(=O)/C(C)=C(\O)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-10(8-2)11(14)9(3)12(15)13(4,5)6/h10,15H,7-8H2,1-6H3/b12-9-
InChIKeyGOCUEOPYVWJOFK-XFXZXTDPSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.87
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)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one with MolForge

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

Launch Full Analysis

Related Compounds

4-ethyl-2-methylhex-1-en-3-one
CID 115780929
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
CID 87086045
CID 87086045
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
3-ethyl-2-oxopentanamide
CID 21120726
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one
CID 155620494
4-ethyl-2-methyl-2-(methylamino)hexan-3-one
CID 116566544
5-tert-butyl-3,7-diethylnonane-4,6-dione
CID 19371353
2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide
CID 157432754

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one?
The IUPAC name of (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one (CID 155277511) is (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one.
What is the SMILES notation for (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one?
The canonical SMILES for (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one is CCC(CC)C(=O)/C(C)=C(\O)C(C)(C)C.
What is the InChIKey of (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one?
The InChIKey is GOCUEOPYVWJOFK-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-10(8-2)11(14)9(3)12(15)13(4,5)6/h10,15H,7-8H2,1-6H3/b12-9-.
What are the key properties of (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one?
(Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one has a molecular weight of 212.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-6-hydroxy-5,7,7-trimethyloct-5-en-4-one is sourced from PubChem (CID 155277511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).