tert-butyl (E)-3-methoxyhept-2-enoate

C12H22O3 — CID 102364634

IUPACtert-butyl (E)-3-methoxyhept-2-enoate
SMILESCCCC/C(=C\C(=O)OC(C)(C)C)OC
InChIInChI=1S/C12H22O3/c1-6-7-8-10(14-5)9-11(13)15-12(2,3)4/h9H,6-8H2,1-5H3/b10-9+
InChIKeyNKARJUPVLNTMDZ-MDZDMXLPSA-N
MW214.30 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl (E)-3-methoxyhept-2-enoate

tert-butyl (E)-3-methoxyhept-2-enoate (PubChem CID 102364634) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is tert-butyl (E)-3-methoxyhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-methoxyhept-2-enoate
PubChem CID102364634
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametert-butyl (E)-3-methoxyhept-2-enoate
SMILESCCCC/C(=C\C(=O)OC(C)(C)C)OC
InChIInChI=1S/C12H22O3/c1-6-7-8-10(14-5)9-11(13)15-12(2,3)4/h9H,6-8H2,1-5H3/b10-9+
InChIKeyNKARJUPVLNTMDZ-MDZDMXLPSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 12271151
4-Methoxy-6-pentyl-2H-pyran-2-one
CID 13866618
Childinin F
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Childinin G
CID 139590856
methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
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3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
CID 90474105
(E)-tert-Butyl hept-2-enoate
CID 15636290
4,6-Dibutyl-2H-pyran-2-one
CID 71370948
ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
CID 10512168

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-methoxyhept-2-enoate?
The IUPAC name of tert-butyl (E)-3-methoxyhept-2-enoate (CID 102364634) is tert-butyl (E)-3-methoxyhept-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-methoxyhept-2-enoate?
The canonical SMILES for tert-butyl (E)-3-methoxyhept-2-enoate is CCCC/C(=C\C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (E)-3-methoxyhept-2-enoate?
The InChIKey is NKARJUPVLNTMDZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-7-8-10(14-5)9-11(13)15-12(2,3)4/h9H,6-8H2,1-5H3/b10-9+.
What are the key properties of tert-butyl (E)-3-methoxyhept-2-enoate?
tert-butyl (E)-3-methoxyhept-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-methoxyhept-2-enoate is sourced from PubChem (CID 102364634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).