tert-butyl 2,2-dimethylhex-5-enoate

C12H22O2 — CID 172827234

IUPACtert-butyl 2,2-dimethylhex-5-enoate
SMILESC=CCCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2/c1-7-8-9-12(5,6)10(13)14-11(2,3)4/h7H,1,8-9H2,2-6H3
InChIKeyVARNCBYTLDQYNC-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl 2,2-dimethylhex-5-enoate

tert-butyl 2,2-dimethylhex-5-enoate (PubChem CID 172827234) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylhex-5-enoate
PubChem CID172827234
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametert-butyl 2,2-dimethylhex-5-enoate
SMILESC=CCCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2/c1-7-8-9-12(5,6)10(13)14-11(2,3)4/h7H,1,8-9H2,2-6H3
InChIKeyVARNCBYTLDQYNC-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylhex-5-enoate?
The IUPAC name of tert-butyl 2,2-dimethylhex-5-enoate (CID 172827234) is tert-butyl 2,2-dimethylhex-5-enoate.
What is the SMILES notation for tert-butyl 2,2-dimethylhex-5-enoate?
The canonical SMILES for tert-butyl 2,2-dimethylhex-5-enoate is C=CCCC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethylhex-5-enoate?
The InChIKey is VARNCBYTLDQYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-8-9-12(5,6)10(13)14-11(2,3)4/h7H,1,8-9H2,2-6H3.
What are the key properties of tert-butyl 2,2-dimethylhex-5-enoate?
tert-butyl 2,2-dimethylhex-5-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylhex-5-enoate is sourced from PubChem (CID 172827234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).