methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate

C17H26O3 — CID 11832757

IUPACmethyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/C(C)(C)CCCC1(C)CC(=O)C=C1C
InChIInChI=1S/C17H26O3/c1-13-11-14(18)12-17(13,4)9-6-8-16(2,3)10-7-15(19)20-5/h7,10-11H,6,8-9,12H2,1-5H3/b10-7+
InChIKeyCEWDWUWIURBNBY-JXMROGBWSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds6

About methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate

methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate (PubChem CID 11832757) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate
PubChem CID11832757
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/C(C)(C)CCCC1(C)CC(=O)C=C1C
InChIInChI=1S/C17H26O3/c1-13-11-14(18)12-17(13,4)9-6-8-16(2,3)10-7-15(19)20-5/h7,10-11H,6,8-9,12H2,1-5H3/b10-7+
InChIKeyCEWDWUWIURBNBY-JXMROGBWSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
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

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CID 19891744
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate?
The IUPAC name of methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate (CID 11832757) is methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate.
What is the SMILES notation for methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate?
The canonical SMILES for methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate is COC(=O)/C=C/C(C)(C)CCCC1(C)CC(=O)C=C1C.
What is the InChIKey of methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate?
The InChIKey is CEWDWUWIURBNBY-JXMROGBWSA-N. The full InChI is InChI=1S/C17H26O3/c1-13-11-14(18)12-17(13,4)9-6-8-16(2,3)10-7-15(19)20-5/h7,10-11H,6,8-9,12H2,1-5H3/b10-7+.
What are the key properties of methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate?
methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate is sourced from PubChem (CID 11832757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).