[2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate

C14H22O4 — CID 123507151

IUPAC[2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)COC(C)(CC)C(=O)C=C
InChIInChI=1S/C14H22O4/c1-7-11(15)14(6,9-3)17-10-13(4,5)18-12(16)8-2/h7-8H,1-2,9-10H2,3-6H3
InChIKeyQZCYPZIGVSGCFI-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds8

About [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate

[2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate (PubChem CID 123507151) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate
PubChem CID123507151
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)COC(C)(CC)C(=O)C=C
InChIInChI=1S/C14H22O4/c1-7-11(15)14(6,9-3)17-10-13(4,5)18-12(16)8-2/h7-8H,1-2,9-10H2,3-6H3
InChIKeyQZCYPZIGVSGCFI-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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 [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate?
The IUPAC name of [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate (CID 123507151) is [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate.
What is the SMILES notation for [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate?
The canonical SMILES for [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)COC(C)(CC)C(=O)C=C.
What is the InChIKey of [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate?
The InChIKey is QZCYPZIGVSGCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-11(15)14(6,9-3)17-10-13(4,5)18-12(16)8-2/h7-8H,1-2,9-10H2,3-6H3.
What are the key properties of [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate?
[2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl] prop-2-enoate is sourced from PubChem (CID 123507151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).