methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate

C16H26O4 — CID 134889374

IUPACmethyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(CC/C=C(\C)C(=O)OC)OC(=O)C(C)(C)C
InChIInChI=1S/C16H26O4/c1-8-16(6,20-14(18)15(3,4)5)11-9-10-12(2)13(17)19-7/h8,10H,1,9,11H2,2-7H3/b12-10+
InChIKeyADTVBLMYZCRDGQ-ZRDIBKRKSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds6

About methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate

methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate (PubChem CID 134889374) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate
PubChem CID134889374
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(CC/C=C(\C)C(=O)OC)OC(=O)C(C)(C)C
InChIInChI=1S/C16H26O4/c1-8-16(6,20-14(18)15(3,4)5)11-9-10-12(2)13(17)19-7/h8,10H,1,9,11H2,2-7H3/b12-10+
InChIKeyADTVBLMYZCRDGQ-ZRDIBKRKSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 propionate
CID 61098
Nerolidyl acetate
CID 5363426
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)-
CID 6434513
CID 98043
CID 98043
Z-Nerolidyl acetate
CID 5357157
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-propanoate
CID 81573
11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate
CID 11002152
Ethyl (E)-7-Acetyloxy-6,6-dimethyl-2-heptenoate
CID 5468053
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate
CID 25021983
[(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate
CID 162921153
methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 162922115
[(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate
CID 163013830

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate?
The IUPAC name of methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate (CID 134889374) is methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate?
The canonical SMILES for methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate is C=CC(C)(CC/C=C(\C)C(=O)OC)OC(=O)C(C)(C)C.
What is the InChIKey of methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate?
The InChIKey is ADTVBLMYZCRDGQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H26O4/c1-8-16(6,20-14(18)15(3,4)5)11-9-10-12(2)13(17)19-7/h8,10H,1,9,11H2,2-7H3/b12-10+.
What are the key properties of methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate?
methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 134889374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).