(4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate

C14H22O4 — CID 70860468

IUPAC(4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate
SMILESCC(C)=C(C(=O)OC1(C)CCOC(=O)C1)C(C)C
InChIInChI=1S/C14H22O4/c1-9(2)12(10(3)4)13(16)18-14(5)6-7-17-11(15)8-14/h9H,6-8H2,1-5H3
InChIKeyVIMFQEKJWDHVKP-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds3

About (4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate

(4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate (PubChem CID 70860468) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate.

Molecular Properties

Compound Name(4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate
PubChem CID70860468
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate
SMILESCC(C)=C(C(=O)OC1(C)CCOC(=O)C1)C(C)C
InChIInChI=1S/C14H22O4/c1-9(2)12(10(3)4)13(16)18-14(5)6-7-17-11(15)8-14/h9H,6-8H2,1-5H3
InChIKeyVIMFQEKJWDHVKP-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.62
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-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate?
The IUPAC name of (4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate (CID 70860468) is (4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate.
What is the SMILES notation for (4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate?
The canonical SMILES for (4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate is CC(C)=C(C(=O)OC1(C)CCOC(=O)C1)C(C)C.
What is the InChIKey of (4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate?
The InChIKey is VIMFQEKJWDHVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(2)12(10(3)4)13(16)18-14(5)6-7-17-11(15)8-14/h9H,6-8H2,1-5H3.
What are the key properties of (4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate?
(4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate is sourced from PubChem (CID 70860468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).