1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate

C20H34O5 — CID 88870426

IUPAC1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)COCC(C)(C)COCC(C)OC(=O)C(=C)C
InChIInChI=1S/C20H34O5/c1-14(2)18(21)9-16(5)10-23-12-20(7,8)13-24-11-17(6)25-19(22)15(3)4/h16-17H,1,3,9-13H2,2,4-8H3
InChIKeyVTOHQYHEYKILFB-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.72
Rot. Bonds13

About 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate

1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate (PubChem CID 88870426) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
PubChem CID88870426
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)COCC(C)(C)COCC(C)OC(=O)C(=C)C
InChIInChI=1S/C20H34O5/c1-14(2)18(21)9-16(5)10-23-12-20(7,8)13-24-11-17(6)25-19(22)15(3)4/h16-17H,1,3,9-13H2,2,4-8H3
InChIKeyVTOHQYHEYKILFB-UHFFFAOYSA-N
XLogP3.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate (CID 88870426) is 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)CC(C)COCC(C)(C)COCC(C)OC(=O)C(=C)C.
What is the InChIKey of 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is VTOHQYHEYKILFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-14(2)18(21)9-16(5)10-23-12-20(7,8)13-24-11-17(6)25-19(22)15(3)4/h16-17H,1,3,9-13H2,2,4-8H3.
What are the key properties of 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate?
1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 354.49 g/mol, XLogP of 3.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 88870426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).