tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate

C13H22O2 — CID 132571566

IUPACtert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate
SMILESC=CC(C)(C)CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O2/c1-8-13(6,7)9-10(2)11(14)15-12(3,4)5/h8H,1-2,9H2,3-7H3
InChIKeyOVJIGIVNUUPRQQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate

tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate (PubChem CID 132571566) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate
PubChem CID132571566
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nametert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate
SMILESC=CC(C)(C)CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O2/c1-8-13(6,7)9-10(2)11(14)15-12(3,4)5/h8H,1-2,9H2,3-7H3
InChIKeyOVJIGIVNUUPRQQ-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Linalyl valerate
CID 112045
Ethyl 4,4-dimethyl-2-methylidenepentanoate
CID 13622232
gamma-Vinyl-gamma-methyl-alpha-methylene-gamma-butyrolactone
CID 14172019
2-Methylhex-5-en-2-yl prop-2-enoate
CID 15319651
Tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid
CID 18462802
Tert-butyl 2-methylidenepentanoate
CID 53862740
2-Methylprop-2-enoyl 2-methylidenehex-5-enoate
CID 54343288
1-Vinylcyclopentyl methacrylate
CID 57044254
2-Methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate
CID 57079137
3,7-Dimethylocta-1,6-dien-3-yl 2,2-dimethylbutanoate
CID 57721965
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 58769644
3,7-dimethylocta-1,6-dien-3-yl (Z)-oct-5-enoate
CID 87459226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate?
The IUPAC name of tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate (CID 132571566) is tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate?
The canonical SMILES for tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate is C=CC(C)(C)CC(=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate?
The InChIKey is OVJIGIVNUUPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-8-13(6,7)9-10(2)11(14)15-12(3,4)5/h8H,1-2,9H2,3-7H3.
What are the key properties of tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate?
tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate is sourced from PubChem (CID 132571566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).