ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate

C11H18O3 — CID 11310128

IUPACethyl (E)-5,5-dimethyl-6-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(C)=O
InChIInChI=1S/C11H18O3/c1-5-14-10(13)7-6-8-11(3,4)9(2)12/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyCIVYOCGFDQMMSG-VOTSOKGWSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds5

About ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate

ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate (PubChem CID 11310128) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5,5-dimethyl-6-oxohept-2-enoate
PubChem CID11310128
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (E)-5,5-dimethyl-6-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(C)=O
InChIInChI=1S/C11H18O3/c1-5-14-10(13)7-6-8-11(3,4)9(2)12/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyCIVYOCGFDQMMSG-VOTSOKGWSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Related Compounds

Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625
Ethyl (E)-6-Acetyloxy-5,5-methyl-2-hexenoate
CID 5468052
methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 163189799
5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 44511055
Ethyl (E)-7-Acetyloxy-5,5-dimethyl-2-heptenoate
CID 5468051
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
ethyl (E)-4-cyclopropyl-4-oxobut-2-enoate
CID 155555215

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate?
The IUPAC name of ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate (CID 11310128) is ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate.
What is the SMILES notation for ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate?
The canonical SMILES for ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate is CCOC(=O)/C=C/CC(C)(C)C(C)=O.
What is the InChIKey of ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate?
The InChIKey is CIVYOCGFDQMMSG-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-14-10(13)7-6-8-11(3,4)9(2)12/h6-7H,5,8H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate?
ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate is sourced from PubChem (CID 11310128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).