2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate

C14H22O4 — CID 89092603

IUPAC2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C14H22O4/c1-7-14(6,12(15)10(2)3)18-9-8-17-13(16)11(4)5/h2,4,7-9H2,1,3,5-6H3
InChIKeyNKHRWJYBNIMZPA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.44
Rot. Bonds8

About 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate

2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate (PubChem CID 89092603) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate
PubChem CID89092603
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C14H22O4/c1-7-14(6,12(15)10(2)3)18-9-8-17-13(16)11(4)5/h2,4,7-9H2,1,3,5-6H3
InChIKeyNKHRWJYBNIMZPA-UHFFFAOYSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate (CID 89092603) is 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(C)(CC)C(=O)C(=C)C.
What is the InChIKey of 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate?
The InChIKey is NKHRWJYBNIMZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-14(6,12(15)10(2)3)18-9-8-17-13(16)11(4)5/h2,4,7-9H2,1,3,5-6H3.
What are the key properties of 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate?
2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89092603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).