tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate

C14H24O4 — CID 10923150

IUPACtert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
SMILESCCC(=O)C(C)(C)/C(=C/C(=O)OC(C)(C)C)OC
InChIInChI=1S/C14H24O4/c1-8-10(15)14(5,6)11(17-7)9-12(16)18-13(2,3)4/h9H,8H2,1-7H3/b11-9-
InChIKeyPQISDEFVFHKVIV-LUAWRHEFSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate

tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate (PubChem CID 10923150) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
PubChem CID10923150
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
SMILESCCC(=O)C(C)(C)/C(=C/C(=O)OC(C)(C)C)OC
InChIInChI=1S/C14H24O4/c1-8-10(15)14(5,6)11(17-7)9-12(16)18-13(2,3)4/h9H,8H2,1-7H3/b11-9-
InChIKeyPQISDEFVFHKVIV-LUAWRHEFSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(3,3-Dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11264626
Butyl 3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
CID 53876182
Tert-butyl 3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
CID 54202662
ethyl (Z)-3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate
CID 59059204
4-O-ethyl 1-O-methyl (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate
CID 59861719
4-O-ethyl 1-O-methyl (E)-2-(2,2-dimethylpropanoyl)but-2-enedioate
CID 60209079
4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate
CID 72580902
Ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate
CID 90826418
2,3-Dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate
CID 91171427

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate?
The IUPAC name of tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate (CID 10923150) is tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate is CCC(=O)C(C)(C)/C(=C/C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate?
The InChIKey is PQISDEFVFHKVIV-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H24O4/c1-8-10(15)14(5,6)11(17-7)9-12(16)18-13(2,3)4/h9H,8H2,1-7H3/b11-9-.
What are the key properties of tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate?
tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-methoxy-4,4-dimethyl-5-oxohept-2-enoate is sourced from PubChem (CID 10923150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).