ethyl 3,6-dimethyl-5-oxohept-6-enoate

C11H18O3 — CID 59104847

IUPACethyl 3,6-dimethyl-5-oxohept-6-enoate
SMILESC=C(C)C(=O)CC(C)CC(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-14-11(13)7-9(4)6-10(12)8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyFWMIZSDVRDPMFM-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

About ethyl 3,6-dimethyl-5-oxohept-6-enoate

ethyl 3,6-dimethyl-5-oxohept-6-enoate (PubChem CID 59104847) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 3,6-dimethyl-5-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 3,6-dimethyl-5-oxohept-6-enoate
PubChem CID59104847
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 3,6-dimethyl-5-oxohept-6-enoate
SMILESC=C(C)C(=O)CC(C)CC(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-14-11(13)7-9(4)6-10(12)8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyFWMIZSDVRDPMFM-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3,6-dimethyl-5-oxohept-6-enoate 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

Methyl 2-[2-(3-methylbutylidene)-3-oxocyclopentyl]acetate
CID 145991782
Methyl 3-oxo-2-pentylidene-1-cyclopentaneacetate
CID 57354385
Methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate
CID 86227242
Methyl 2-(2-butylidene-3-oxocyclopentyl)acetate
CID 86228711
Methyl 2-(3-oxo-2-propylidenecyclopentyl)acetate
CID 145979988
Methyl 3-oxo-2-pentylidenecyclopentaneacetate
CID 20846408
methyl 2-[(1S,2Z)-3-oxo-2-pentylidenecyclopentyl]acetate
CID 94006003
ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate
CID 5470125
ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate
CID 5470128
Ethyl 4-acetyl-2-methylidene-5-oxohexanoate
CID 9794345
ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate
CID 11844673
Methyl (3s)-6-oxo-3-(prop-1-en-2-yl)heptanoate
CID 15252611

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dimethyl-5-oxohept-6-enoate?
The IUPAC name of ethyl 3,6-dimethyl-5-oxohept-6-enoate (CID 59104847) is ethyl 3,6-dimethyl-5-oxohept-6-enoate.
What is the SMILES notation for ethyl 3,6-dimethyl-5-oxohept-6-enoate?
The canonical SMILES for ethyl 3,6-dimethyl-5-oxohept-6-enoate is C=C(C)C(=O)CC(C)CC(=O)OCC.
What is the InChIKey of ethyl 3,6-dimethyl-5-oxohept-6-enoate?
The InChIKey is FWMIZSDVRDPMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-14-11(13)7-9(4)6-10(12)8(2)3/h9H,2,5-7H2,1,3-4H3.
What are the key properties of ethyl 3,6-dimethyl-5-oxohept-6-enoate?
ethyl 3,6-dimethyl-5-oxohept-6-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethyl-5-oxohept-6-enoate is sourced from PubChem (CID 59104847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).