ethyl (E)-2-methyl-7-oxooct-2-enoate

C11H18O3 — CID 11842768

IUPACethyl (E)-2-methyl-7-oxooct-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCC(C)=O
InChIInChI=1S/C11H18O3/c1-4-14-11(13)9(2)7-5-6-8-10(3)12/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyUQTSFQRZGGXLHL-VQHVLOKHSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds6

About ethyl (E)-2-methyl-7-oxooct-2-enoate

ethyl (E)-2-methyl-7-oxooct-2-enoate (PubChem CID 11842768) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (E)-2-methyl-7-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-7-oxooct-2-enoate
PubChem CID11842768
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (E)-2-methyl-7-oxooct-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCC(C)=O
InChIInChI=1S/C11H18O3/c1-4-14-11(13)9(2)7-5-6-8-10(3)12/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyUQTSFQRZGGXLHL-VQHVLOKHSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Geranyl tiglate
CID 5367785
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Tuberatolide A
CID 50993673
Yezoquinolide
CID 51003543
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
Eleganolone Acetate
CID 23242742
2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 131881186
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Geranyl Angelate
CID 38988903
2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,Z)-
CID 20836217

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-7-oxooct-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-7-oxooct-2-enoate (CID 11842768) is ethyl (E)-2-methyl-7-oxooct-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-7-oxooct-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-7-oxooct-2-enoate is CCOC(=O)/C(C)=C/CCCC(C)=O.
What is the InChIKey of ethyl (E)-2-methyl-7-oxooct-2-enoate?
The InChIKey is UQTSFQRZGGXLHL-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-14-11(13)9(2)7-5-6-8-10(3)12/h7H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of ethyl (E)-2-methyl-7-oxooct-2-enoate?
ethyl (E)-2-methyl-7-oxooct-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-7-oxooct-2-enoate is sourced from PubChem (CID 11842768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).