[4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate

C16H26O4 — CID 88872119

IUPAC[4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(C)C(=O)C(=C)C
InChIInChI=1S/C16H26O4/c1-11(2)13(17)16(7,8)19-10-9-15(5,6)20-14(18)12(3)4/h1,3,9-10H2,2,4-8H3
InChIKeyANYPMRDCIJPBRF-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.21
Rot. Bonds8

About [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate

[4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate (PubChem CID 88872119) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
PubChem CID88872119
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(C)C(=O)C(=C)C
InChIInChI=1S/C16H26O4/c1-11(2)13(17)16(7,8)19-10-9-15(5,6)20-14(18)12(3)4/h1,3,9-10H2,2,4-8H3
InChIKeyANYPMRDCIJPBRF-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate (CID 88872119) is [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CCOC(C)(C)C(=O)C(=C)C.
What is the InChIKey of [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is ANYPMRDCIJPBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(2)13(17)16(7,8)19-10-9-15(5,6)20-14(18)12(3)4/h1,3,9-10H2,2,4-8H3.
What are the key properties of [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
[4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88872119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).