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

C21H34O5 — CID 89201822

IUPAC1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COCC(C)(C)COCC(C)C(=C)C(=O)C(=C)C
InChIInChI=1S/C21H34O5/c1-14(2)19(22)18(7)16(5)10-24-12-21(8,9)13-25-11-17(6)26-20(23)15(3)4/h16-17H,1,3,7,10-13H2,2,4-6,8-9H3
InChIKeyMEMMMRZWGNIKFE-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.89
Rot. Bonds13

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

1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate (PubChem CID 89201822) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
PubChem CID89201822
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COCC(C)(C)COCC(C)C(=C)C(=O)C(=C)C
InChIInChI=1S/C21H34O5/c1-14(2)19(22)18(7)16(5)10-24-12-21(8,9)13-25-11-17(6)26-20(23)15(3)4/h16-17H,1,3,7,10-13H2,2,4-6,8-9H3
InChIKeyMEMMMRZWGNIKFE-UHFFFAOYSA-N
XLogP3.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.89
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-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate (CID 89201822) is 1-[3-(2,5-dimethyl-3-methylidene-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-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)COCC(C)(C)COCC(C)C(=C)C(=O)C(=C)C.
What is the InChIKey of 1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is MEMMMRZWGNIKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-14(2)19(22)18(7)16(5)10-24-12-21(8,9)13-25-11-17(6)26-20(23)15(3)4/h16-17H,1,3,7,10-13H2,2,4-6,8-9H3.
What are the key properties of 1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate?
1-[3-(2,5-dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 366.50 g/mol, XLogP of 3.89, 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-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 89201822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).