tert-butyl 6-hydroxyhept-2-enoate

C11H20O3 — CID 123534206

IUPACtert-butyl 6-hydroxyhept-2-enoate
SMILESCC(O)CCC=CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-9(12)7-5-6-8-10(13)14-11(2,3)4/h6,8-9,12H,5,7H2,1-4H3
InChIKeyYYWKHCBOJOCZLQ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl 6-hydroxyhept-2-enoate

tert-butyl 6-hydroxyhept-2-enoate (PubChem CID 123534206) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is tert-butyl 6-hydroxyhept-2-enoate.

Molecular Properties

Compound Nametert-butyl 6-hydroxyhept-2-enoate
PubChem CID123534206
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nametert-butyl 6-hydroxyhept-2-enoate
SMILESCC(O)CCC=CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-9(12)7-5-6-8-10(13)14-11(2,3)4/h6,8-9,12H,5,7H2,1-4H3
InChIKeyYYWKHCBOJOCZLQ-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxyhept-2-enoate?
The IUPAC name of tert-butyl 6-hydroxyhept-2-enoate (CID 123534206) is tert-butyl 6-hydroxyhept-2-enoate.
What is the SMILES notation for tert-butyl 6-hydroxyhept-2-enoate?
The canonical SMILES for tert-butyl 6-hydroxyhept-2-enoate is CC(O)CCC=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-hydroxyhept-2-enoate?
The InChIKey is YYWKHCBOJOCZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(12)7-5-6-8-10(13)14-11(2,3)4/h6,8-9,12H,5,7H2,1-4H3.
What are the key properties of tert-butyl 6-hydroxyhept-2-enoate?
tert-butyl 6-hydroxyhept-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxyhept-2-enoate is sourced from PubChem (CID 123534206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).