tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate

C17H26O4 — CID 25258078

IUPACtert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCC1(C)C(=O)CCCCC1=O
InChIInChI=1S/C17H26O4/c1-16(2,3)21-15(20)11-7-8-12-17(4)13(18)9-5-6-10-14(17)19/h7,11H,5-6,8-10,12H2,1-4H3/b11-7+
InChIKeyLRVKVCOFPWFIGN-YRNVUSSQSA-N
MW294.39 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate

tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate (PubChem CID 25258078) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate
PubChem CID25258078
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nametert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCC1(C)C(=O)CCCCC1=O
InChIInChI=1S/C17H26O4/c1-16(2,3)21-15(20)11-7-8-12-17(4)13(18)9-5-6-10-14(17)19/h7,11H,5-6,8-10,12H2,1-4H3/b11-7+
InChIKeyLRVKVCOFPWFIGN-YRNVUSSQSA-N
XLogP3.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-Methyl 5-(2'-methyl-1',3'-dioxocyclopent-2'-yl)-pent-2-enoate
CID 10331210
ethyl (E)-4-(1-acetyl-2-oxocyclopentyl)but-2-enoate
CID 10799943
methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate
CID 11832757
tert-butyl (E)-5-(2,6-dioxo-1-prop-2-enylcyclohexyl)pent-2-enoate
CID 135077201
methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate
CID 10797942
methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate
CID 10966924
(e)-Methyl 5-(1-methyl-2,6-dioxocyclohexyl)pent-2-enoate
CID 16079709
tert-butyl (E)-4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate
CID 15709862
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 22125983
Tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate
CID 67576485
Tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate
CID 70348314
methyl (E)-4-[2-[(E)-hex-1-enyl]-5-oxocycloheptyl]but-2-enoate
CID 141841494

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate?
The IUPAC name of tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate (CID 25258078) is tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate is CC(C)(C)OC(=O)/C=C/CCC1(C)C(=O)CCCCC1=O.
What is the InChIKey of tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate?
The InChIKey is LRVKVCOFPWFIGN-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H26O4/c1-16(2,3)21-15(20)11-7-8-12-17(4)13(18)9-5-6-10-14(17)19/h7,11H,5-6,8-10,12H2,1-4H3/b11-7+.
What are the key properties of tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate?
tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-(1-methyl-2,7-dioxocycloheptyl)pent-2-enoate is sourced from PubChem (CID 25258078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).