tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate

C16H26O3 — CID 90999286

IUPACtert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate
SMILESC=C(C=CC(=C)C(C)CC)OCC(=O)OC(C)(C)C
InChIInChI=1S/C16H26O3/c1-8-12(2)13(3)9-10-14(4)18-11-15(17)19-16(5,6)7/h9-10,12H,3-4,8,11H2,1-2,5-7H3
InChIKeyOYABQWSCTBOXSI-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.02
Rot. Bonds7

About tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate

tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate (PubChem CID 90999286) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate
PubChem CID90999286
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nametert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate
SMILESC=C(C=CC(=C)C(C)CC)OCC(=O)OC(C)(C)C
InChIInChI=1S/C16H26O3/c1-8-12(2)13(3)9-10-14(4)18-11-15(17)19-16(5,6)7/h9-10,12H,3-4,8,11H2,1-2,5-7H3
InChIKeyOYABQWSCTBOXSI-UHFFFAOYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate
CID 15261943
[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] 2-methoxyacetate
CID 16113969
3,7-Dimethylocta-1,6-dien-3-yl 2-(3,7-dimethylocta-1,6-dien-3-yloxy)acetate
CID 57518714
ethyl 2-[(3E,5Z,7E)-trideca-3,5,7-trien-5-yl]oxyacetate
CID 88106894
Ethyl 2-trideca-3,5,7-trien-5-yloxyacetate
CID 88106896
3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate
CID 88834465
tert-butyl 2-[(3Z)-6-methyl-5-methylideneocta-1,3-dien-2-yl]oxyacetate
CID 88893369
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
Tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate
CID 91525459
Ethyl 2-[6-(5-ethyl-4-methylhept-2-en-2-yl)-5,8-dimethylcycloocta-1,5,7-trien-1-yl]oxyacetate
CID 123474372
2-(3-Methyldeca-4,6-dien-5-yloxy)acetic acid
CID 123576259
Tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate
CID 123922629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate (CID 90999286) is tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate is C=C(C=CC(=C)C(C)CC)OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate?
The InChIKey is OYABQWSCTBOXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-8-12(2)13(3)9-10-14(4)18-11-15(17)19-16(5,6)7/h9-10,12H,3-4,8,11H2,1-2,5-7H3.
What are the key properties of tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate?
tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate has a molecular weight of 266.38 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate is sourced from PubChem (CID 90999286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).